# Set force field
if (NOT UNRES_FF)
- set(UNRES_MD_FF "GAB" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" )
- set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y")
+ set(UNRES_MD_FF "GAB" CACHE STRING "Choose the force field, options are: GAB E0LL2Y NEWCORR" )
+ set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y NEWCORR")
endif (NOT UNRES_FF)
# Use of MPI library (default ON)
--- /dev/null
+ -3 # Number of local interaction types
+ 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 0 1 1 1 1
+ 10 9 20 25
+GLY
+ -0.8621452232 b11(1)
+ 0.0000000000 b12(1)
+ 0.7313789248 b11(2)
+ 0.0000000000 b12(2)
+ 4.0465105732 b11(3)
+ 0.0000000000 b12(3)
+ -3.2270791580 b21(1)
+ 0.0000000000 b22(1)
+ -0.7221426339 b21(2)
+ 0.0000000000 b22(2)
+ 5.6908471718 b21(3)
+ 0.0000000000 b22(3)
+ 10.3828800000 c11(1)
+ 0.0000000000 c12(1)
+ 21.0198400000 c11(2)
+ 0.0000000000 c12(2)
+ 0.0000000000 c11(3)
+ 0.0000000000 c12(3)
+ 0.3056400000 d11(1)
+ 0.0000000000 d12(1)
+ -0.2647900000 d11(2)
+ 0.0000000000 d12(2)
+ 0.0000000000 d11(3)
+ 0.0000000000 d12(3)
+ 1.5149493993 e11(1)
+ 0.0000000000 e12(1)
+ 0.0000000000 e21(1)
+ -6.1446718210 e22(1)
+ 7.0020624196 e11(2)
+ 0.0000000000 e12(2)
+ 0.0000000000 e21(2)
+ 6.1758090305 e22(2)
+ -4.2731718047 e0(1)
+ 0.0000000000 e0(2)
+ 0.0000000000 e0(3)
+ALA
+ -0.2878386542 b11(1)
+ 0.5340246908 b12(1)
+ -0.3425708486 b11(2)
+ -3.9240673068 b12(2)
+ 4.2593797716 b11(3)
+ 1.6082290564 b12(3)
+ -0.6092499813 b21(1)
+ 1.1810741056 b22(1)
+ -2.8679137198 b21(2)
+ 2.8601711713 b22(2)
+ 3.6252573043 b21(3)
+ -13.2722736676 b22(3)
+ 7.5561100000 c11(1)
+ 0.5482200000 c12(1)
+ 12.0045300000 c11(2)
+ 15.7514800000 c12(2)
+ 0.0000000000 c11(3)
+ 0.0000000000 c12(3)
+ 0.2337300000 d11(1)
+ 0.0230900000 d12(1)
+ 0.3581400000 d11(2)
+ -0.5413800000 d12(2)
+ 0.0000000000 d11(3)
+ 0.0000000000 d12(3)
+ 1.5427601483 e11(1)
+ -2.0946664525 e12(1)
+ -3.7118682681 e21(1)
+ -3.2423931510 e22(1)
+ 1.1561341780 e11(2)
+ -2.8637053518 e12(2)
+ 0.2964859036 e21(2)
+ 2.0000658209 e22(2)
+ -1.5289105641 e0(1)
+ 1.5045800591 e0(2)
+ 2.1703940418 e0(3)
+PRO
+ -1.5707308981 b11(1)
+ 0.5008580090 b12(1)
+ 0.1295058807 b11(2)
+ 1.1878038803 b12(2)
+ 4.4917056098 b11(3)
+ 0.2100906598 b12(3)
+ 0.7242132444 b21(1)
+ -3.2698632262 b22(1)
+ -2.2572254926 b21(2)
+ 5.2569226538 b22(2)
+ 5.0417388407 b21(3)
+ 5.7513919793 b22(3)
+ 13.9941200000 c11(1)
+ 5.5338100000 c12(1)
+ 4.4200400000 c11(2)
+ -25.4290800000 c12(2)
+ 0.0000000000 c11(3)
+ 0.0000000000 c12(3)
+ 0.6454300000 d11(1)
+ 0.5700300000 d12(1)
+ 1.2973700000 d11(2)
+ 0.7918800000 d12(2)
+ 0.0000000000 d11(3)
+ 0.0000000000 d12(3)
+ 0.5924944193 e11(1)
+ -3.2523385083 e12(1)
+ -2.0293467488 e21(1)
+ 1.3690442042 e22(1)
+ -0.5531839247 e11(2)
+ -5.4469248588 e12(2)
+ -3.5578194175 e21(2)
+ 0.9317664393 e22(2)
+ 1.5599919952 e0(1)
+ 3.1444815253 e0(2)
+ 2.3755044763 e0(3)
+GLY
+ -0.3365608821 b11(1)
+ 0.0000000000 b12(1)
+ -1.7815212118 b11(2)
+ 0.0000000000 b12(2)
+ 2.8654373865 b11(3)
+ 0.0000000000 b12(3)
+ -1.7125429107 b21(1)
+ 0.0000000000 b22(1)
+ -2.2117865414 b21(2)
+ 0.0000000000 b22(2)
+ 4.1244646149 b21(3)
+ 0.0000000000 b22(3)
+ 0.1769155681 c11(1)
+ 0.0000000000 c12(1)
+ 18.3022694952 c11(2)
+ 0.0000000000 c12(2)
+ 0.0000000000 c11(3)
+ 0.0000000000 c12(3)
+ 0.6479313147 d11(1)
+ 0.0000000000 d12(1)
+ 0.3123945472 d11(2)
+ 0.0000000000 d12(2)
+ 0.0000000000 d11(3)
+ 0.0000000000 d12(3)
+ 3.1692773766 e11(1)
+ 0.0000000000 e12(1)
+ 0.0000000000 e21(1)
+ -4.7442619198 e22(1)
+ 6.0829185055 e11(2)
+ 0.0000000000 e12(2)
+ 0.0000000000 e21(2)
+ 9.3047137272 e22(2)
+ -2.4585407292 e0(1)
+ 0.0000000000 e0(2)
+ 0.0000000000 e0(3)
+ALA
+ 0.0699903800 b11(1)
+ 0.6473400960 b12(1)
+ 0.6307567638 b11(2)
+ -3.3038484402 b12(2)
+ 3.6985100887 b11(3)
+ 0.6456466448 b12(3)
+ -0.7776661176 b21(1)
+ 0.1656030542 b22(1)
+ -1.7179510926 b21(2)
+ -0.5840593818 b22(2)
+ 1.6791371601 b21(3)
+ -0.2407561887 b22(3)
+ 4.4008957899 c11(1)
+ -1.3966832985 c12(1)
+ 5.6452946950 c11(2)
+ 13.3253230560 c12(2)
+ 0.0000000000 c11(3)
+ 0.0000000000 c12(3)
+ 0.2587893240 d11(1)
+ 0.1198381815 d12(1)
+ -0.2151230671 d11(2)
+ -1.1482082176 d12(2)
+ 0.0000000000 d11(3)
+ 0.0000000000 d12(3)
+ 1.3864046666 e11(1)
+ 0.0706805962 e12(1)
+ -1.8747963273 e21(1)
+ -1.0171241446 e22(1)
+ 0.6833940808 e11(2)
+ -3.6214085316 e12(2)
+ -0.9493445880 e21(2)
+ 0.6836133612 e22(2)
+ -0.1136367361 e0(1)
+ 0.8334023938 e0(2)
+ 1.2586019646 e0(3)
+PRO
+ -1.2653242255 b11(1)
+ 4.3252251756 b12(1)
+ 3.5877938324 b11(2)
+ 1.9134262096 b12(2)
+ 3.0640982419 b11(3)
+ 5.9069671174 b12(3)
+ 0.2946509372 b21(1)
+ 0.1132213433 b22(1)
+ -0.3498120634 b21(2)
+ -0.2815716594 b22(2)
+ 1.0143464807 b21(3)
+ -0.4663010146 b22(3)
+ 11.5809307622 c11(1)
+ 7.9390520348 c12(1)
+ -0.2631081246 c11(2)
+ -25.3395396435 c12(2)
+ 0.0000000000 c11(3)
+ 0.0000000000 c12(3)
+ 0.4967227582 d11(1)
+ 0.5273390759 d12(1)
+ 1.2707336194 d11(2)
+ 0.5349975067 d12(2)
+ 0.0000000000 d11(3)
+ 0.0000000000 d12(3)
+ 0.3586504760 e11(1)
+ -2.6779516657 e12(1)
+ -1.9268413854 e21(1)
+ 0.8288233035 e22(1)
+ 0.1311826103 e11(2)
+ -5.9712643940 e12(2)
+ -4.9858015847 e21(2)
+ 0.1769615908 e22(2)
+ 0.4413749734 e0(1)
+ 3.0497509063 e0(2)
+ 2.5125369772 e0(3)
--- /dev/null
+ 3
+12 ************ p
+ 0 348.2643220864
+ 1 653.9849593975
+ 2 602.7471290817
+ 3 504.6718813684
+ 4 409.9349875339
+ 5 306.2663644893
+ 6 217.1797937290
+ 7 140.4770599539
+ 8 84.5739144114
+ 9 43.7102735331
+ 10 20.8302780646
+ 11 7.0063070222
+ 12 2.4789692685
+12 ************ a
+ 0 2724.0077280056
+ 1 5228.3265790979
+ 2 4653.5625905064
+ 3 3816.1556806065
+ 4 2886.4019534026
+ 5 1994.8148094576
+ 6 1253.6156070751
+ 7 703.6943002523
+ 8 348.1657829457
+ 9 146.1235296937
+ 10 50.3525621590
+ 11 12.6691695761
+ 12 2.0033525161
+12 ************ G
+ 0 12981.1654212053
+ 1 24905.6646638826
+ 2 22008.5042923203
+ 3 17862.1792098516
+ 4 13281.6538712778
+ 5 8989.1340928037
+ 6 5496.5892109793
+ 7 2993.7693700741
+ 8 1428.9884692856
+ 9 578.1859975736
+ 10 190.5236538627
+ 11 46.1013457759
+ 12 7.0681037782
+12 ************ A
+ 0 2724.0077280056
+ 1 5228.3265790979
+ 2 4653.5625905064
+ 3 3816.1556806065
+ 4 2886.4019534026
+ 5 1994.8148094576
+ 6 1253.6156070751
+ 7 703.6943002523
+ 8 348.1657829457
+ 9 146.1235296937
+ 10 50.3525621590
+ 11 12.6691695761
+ 12 2.0033525161
+12 ************ P
+ 0 348.2643220864
+ 1 653.9849593975
+ 2 602.7471290817
+ 3 504.6718813684
+ 4 409.9349875339
+ 5 306.2663644893
+ 6 217.1797937290
+ 7 140.4770599539
+ 8 84.5739144114
+ 9 43.7102735331
+ 10 20.8302780646
+ 11 7.0063070222
+ 12 2.4789692685
--- /dev/null
+3
+1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 0 1
+************ p-p
+ 2 3
+ 1 0 0 2.46261E+00 -7.99262E-01
+ 1 0 1 -4.40162E+00 8.17613E-01
+ 1 0 2 -2.91288E+00 3.90340E+00
+ 1 1 0 -1.33212E+00 1.48032E-01
+ 1 1 1 3.43800E+00 -1.35531E-01
+ 1 1 2 1.72784E+00 -3.25189E+00
+ 1 2 0 -6.09066E+00 -2.85544E+00
+ 1 2 1 1.22093E+01 -6.48650E+00
+ 1 2 2 4.23822E-01 -2.79189E+01
+ 2 0 0 3.71192E+00 3.06950E+00
+ 2 0 1 -1.87483E+00 -3.74230E+00
+ 2 0 2 -5.19934E+00 -5.48463E+00
+ 2 1 0 5.03153E-01 6.05081E+00
+ 2 1 1 -1.83539E+00 -8.20441E+00
+ 2 1 2 -9.96238E+00 -9.29723E+00
+ 2 2 0 -1.02706E+01 -5.58902E+00
+ 2 2 1 1.11689E+01 2.84133E+00
+ 2 2 2 2.22836E+01 1.35871E+01
+************ p-a
+ 2 3
+ 1 0 0 1.21730E+00 -1.08644E+00
+ 1 0 1 -2.93893E+00 -2.14296E-01
+ 1 0 2 -2.91549E+00 9.95310E+00
+ 1 1 0 2.40225E+00 1.98200E-01
+ 1 1 1 2.38373E-02 -2.75470E-01
+ 1 1 2 -3.72367E+00 -6.37079E+00
+ 1 2 0 -3.58562E+00 1.46444E+00
+ 1 2 1 3.73290E+00 5.73969E+00
+ 1 2 2 2.08734E+01 -5.09504E+01
+ 2 0 0 -1.81313E-01 1.66637E+00
+ 2 0 1 -4.18952E-01 2.97668E+00
+ 2 0 2 -5.01059E+00 -1.55791E+00
+ 2 1 0 -5.10309E-01 2.43111E+00
+ 2 1 1 -1.23136E+00 6.58418E+00
+ 2 1 2 -3.36829E+00 -5.44780E+00
+ 2 2 0 5.12870E+00 -1.67983E+00
+ 2 2 1 7.86879E+00 -2.89554E+00
+ 2 2 2 2.40664E+00 -7.12761E+00
+************ p-G
+ 2 3
+ 1 0 0 2.19158E-01 -1.78448E+00
+ 1 0 1 -1.06459E-01 2.58308E-01
+ 1 0 2 -3.03725E+00 1.18690E+01
+ 1 1 0 2.84407E+00 3.91409E-01
+ 1 1 1 1.32166E+00 7.09687E-01
+ 1 1 2 -4.61750E+00 -1.89442E+00
+ 1 2 0 -3.96705E+00 7.04603E+00
+ 1 2 1 -4.19641E-01 -7.98555E-01
+ 1 2 2 4.37116E+01 -5.54201E+01
+ 2 0 0 -1.29673E+00 1.36385E+00
+ 2 0 1 -5.29811E-01 2.43939E+00
+ 2 0 2 8.83676E-01 9.24388E-01
+ 2 1 0 -1.08955E+00 3.29973E+00
+ 2 1 1 -6.57979E-01 2.20869E+00
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+ 2 2 0 6.51130E+00 1.15217E+00
+ 2 2 1 5.26736E+00 -5.65894E+00
+ 2 2 2 7.75278E-01 -3.68348E+01
+************ p-A
+ 2 3
+ 1 0 0 -7.29377E-01 -1.32053E+00
+ 1 0 1 3.57819E+00 9.54602E-01
+ 1 0 2 -1.57774E+00 7.12849E+00
+ 1 1 0 4.20580E-01 1.45418E-01
+ 1 1 1 -2.22046E+00 4.32348E-01
+ 1 1 2 -1.72816E+00 2.87210E+00
+ 1 2 0 -1.73035E+00 8.36485E+00
+ 1 2 1 -6.77376E+00 -7.30436E+00
+ 1 2 2 4.25074E+01 -2.30951E+01
+ 2 0 0 -1.96733E+00 1.59714E+00
+ 2 0 1 -1.19757E+00 1.31353E+00
+ 2 0 2 9.77041E+00 -2.08103E+00
+ 2 1 0 -1.31483E+00 1.74297E+00
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+ 2 1 2 5.66654E+00 -4.58523E+00
+ 2 2 0 6.90439E+00 -2.15111E+00
+ 2 2 1 7.74574E+00 -3.25890E+00
+ 2 2 2 -2.03638E+01 -8.70268E-01
+************ p-P
+ 2 3
+ 1 0 0 -1.95197E+00 -2.16515E+00
+ 1 0 1 3.25949E+00 5.89160E-01
+ 1 0 2 2.54763E+00 -2.32420E+00
+ 1 1 0 4.59409E+00 1.04906E+00
+ 1 1 1 -5.87236E+00 -1.20104E+00
+ 1 1 2 -8.29528E+00 8.53729E+00
+ 1 2 0 3.36720E+00 1.05962E+01
+ 1 2 1 -8.09452E+00 -6.50731E+00
+ 1 2 2 -3.64606E+00 3.42576E+01
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+ 2 0 1 1.11770E+00 -2.26112E+00
+ 2 0 2 1.53341E+00 -2.38469E+00
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+ 2 1 2 -1.14235E+01 4.75466E+00
+ 2 2 0 1.71051E+01 -3.88112E+00
+ 2 2 1 1.20249E+00 5.26769E+00
+ 2 2 2 -2.17841E+01 3.84505E+00
+************ a-p
+ 2 3
+ 1 0 0 3.83054E+00 2.72616E+00
+ 1 0 1 -4.74046E+00 6.20620E-01
+ 1 0 2 -6.87506E+00 6.13097E+00
+ 1 1 0 1.55984E+00 1.31796E+00
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+ 1 2 0 -8.22423E+00 -1.77034E+01
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+ 2 0 2 -5.46490E+00 -3.16844E+00
+ 2 1 0 7.53080E-01 1.26703E+00
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+ 2 1 2 -3.69700E+00 -8.41962E-01
+ 2 2 0 7.48427E+00 -2.21223E+00
+ 2 2 1 -4.68664E-02 8.99327E-01
+ 2 2 2 5.91888E+00 1.14903E+01
+************ a-a
+ 2 3
+ 1 0 0 1.53561E+00 4.95284E-01
+ 1 0 1 4.92733E-01 -1.08071E+00
+ 1 0 2 -5.36597E+00 7.63067E+00
+ 1 1 0 4.47467E-01 1.12497E+00
+ 1 1 1 9.29209E+00 -1.88859E+00
+ 1 1 2 -3.56212E+00 -3.87148E+00
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+ 1 2 1 1.95716E+00 7.91566E+00
+ 1 2 2 3.20937E+01 -1.41756E+01
+ 2 0 0 -1.26374E+00 -3.51061E-01
+ 2 0 1 -8.41002E-01 1.46378E+00
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+ 2 1 0 -2.85896E-01 -1.90090E+00
+ 2 1 1 5.53061E-01 -7.25223E-01
+ 2 1 2 1.44371E+00 3.69248E+00
+ 2 2 0 5.10613E+00 2.52850E+00
+ 2 2 1 7.89378E+00 -1.20836E+00
+ 2 2 2 -3.03480E+00 -1.02909E+01
+************ a-G
+ 2 3
+ 1 0 0 1.14420E+00 -1.06914E+00
+ 1 0 1 3.22255E+00 -1.92253E-01
+ 1 0 2 -5.17968E+00 5.37399E+00
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+ 2 1 1 5.92916E-01 -1.87541E+00
+ 2 1 2 3.79320E+00 2.91843E+00
+ 2 2 0 6.69463E+00 2.81939E+00
+ 2 2 1 4.31102E+00 -3.22544E+00
+ 2 2 2 1.00906E+01 8.55041E+00
+************ a-A
+ 2 3
+ 1 0 0 -2.38221E-01 -1.66633E+00
+ 1 0 1 5.20451E+00 1.04014E+00
+ 1 0 2 -2.42033E+00 -4.62892E-01
+ 1 1 0 3.40198E+00 2.62420E-01
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+ 1 2 2 2.90461E+01 1.54289E+01
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+ 2 0 1 -6.62316E-01 -2.63563E+00
+ 2 0 2 4.32246E+00 6.32765E-01
+ 2 1 0 -1.47054E-01 -1.37702E+00
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+ 2 1 2 7.47587E-01 1.41947E+00
+ 2 2 0 7.50788E+00 1.34016E+00
+ 2 2 1 5.79825E+00 5.07591E+00
+ 2 2 2 -1.19119E+01 9.23976E+00
+************ a-P
+ 2 3
+ 1 0 0 5.63221E-01 -4.22606E+00
+ 1 0 1 7.17695E-01 -4.41795E-01
+ 1 0 2 2.18620E-02 -4.94417E+00
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+ 1 1 1 -9.48298E+00 1.20621E+00
+ 1 1 2 -1.55236E+01 -7.39907E+00
+ 1 2 0 -6.25326E-01 1.44491E+01
+ 1 2 1 -3.77789E+00 7.64695E+00
+ 1 2 2 -1.15550E+01 2.50426E+01
+ 2 0 0 -8.99742E-01 -1.84769E+00
+ 2 0 1 -2.09666E-01 2.23342E+00
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+ 2 1 0 7.46585E-01 -1.36173E+00
+ 2 1 1 -8.01578E-01 2.12755E-01
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+ 2 2 0 5.70168E+00 3.99745E+00
+ 2 2 1 -2.29782E+00 -4.90775E+00
+ 2 2 2 4.97603E+00 -1.45490E+01
+************ G-p
+ 2 3
+ 1 0 0 4.03909E+00 7.23458E+00
+ 1 0 1 -3.46462E+00 7.43451E-01
+ 1 0 2 -6.69309E+00 9.73916E+00
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+ 2 0 1 6.16930E-02 -4.09338E+00
+ 2 0 2 -4.20745E+00 -3.61304E+00
+ 2 1 0 1.09569E+00 -4.92197E+00
+ 2 1 1 -5.59509E-01 2.07628E+00
+ 2 1 2 9.96455E+00 9.28142E+00
+ 2 2 0 -4.62129E-01 -3.98242E+00
+ 2 2 1 -7.80550E+00 8.51017E+00
+ 2 2 2 -1.42596E+01 1.48946E+01
+************ G-a
+ 2 3
+ 1 0 0 7.49512E-01 8.76692E-01
+ 1 0 1 3.89209E+00 -1.62962E+00
+ 1 0 2 -4.26454E+00 5.79966E+00
+ 1 1 0 1.69928E+00 4.20247E-01
+ 1 1 1 3.75319E+00 -2.43701E+00
+ 1 1 2 -4.63145E+00 -1.08068E-01
+ 1 2 0 -3.47843E+00 -4.56540E+00
+ 1 2 1 -6.39033E+00 8.73753E+00
+ 1 2 2 3.13593E+01 -2.02261E+01
+ 2 0 0 -6.35482E-01 2.82389E-01
+ 2 0 1 8.74653E-01 2.21575E+00
+ 2 0 2 3.49618E+00 -4.24615E-01
+ 2 1 0 1.63160E+00 -8.14674E-01
+ 2 1 1 3.42759E+00 -1.99859E+00
+ 2 1 2 -2.21850E+00 8.33359E-04
+ 2 2 0 4.07601E+00 1.03303E+00
+ 2 2 1 2.43192E+00 -2.36801E+00
+ 2 2 2 -1.37593E+01 -1.58483E+01
+************ G-G
+ 2 3
+ 1 0 0 1.69533E+00 0.00000E+00
+ 1 0 1 5.47750E+00 0.00000E+00
+ 1 0 2 -5.29419E+00 0.00000E+00
+ 1 1 0 3.40328E+00 0.00000E+00
+ 1 1 1 6.95727E+00 0.00000E+00
+ 1 1 2 -5.43520E+00 0.00000E+00
+ 1 2 0 -5.79872E+00 0.00000E+00
+ 1 2 1 -8.83199E+00 0.00000E+00
+ 1 2 2 3.65154E+01 0.00000E+00
+ 2 0 0 -6.71638E-01 0.00000E+00
+ 2 0 1 6.85960E-01 0.00000E+00
+ 2 0 2 6.20018E+00 0.00000E+00
+ 2 1 0 1.31671E+00 0.00000E+00
+ 2 1 1 1.83576E+00 0.00000E+00
+ 2 1 2 4.33783E+00 0.00000E+00
+ 2 2 0 5.30648E+00 0.00000E+00
+ 2 2 1 3.76737E-01 0.00000E+00
+ 2 2 2 3.82717E+00 0.00000E+00
+************ G-A
+ 2 3
+ 1 0 0 7.27828E-01 -9.31173E-01
+ 1 0 1 3.91718E+00 1.62243E+00
+ 1 0 2 -4.26106E+00 -5.46053E+00
+ 1 1 0 1.60522E+00 -4.28211E-01
+ 1 1 1 3.58698E+00 2.42650E+00
+ 1 1 2 -4.65557E+00 1.23172E-01
+ 1 2 0 -3.50067E+00 4.81280E+00
+ 1 2 1 -6.35805E+00 -8.62036E+00
+ 1 2 2 3.18991E+01 1.86756E+01
+ 2 0 0 -6.49671E-01 -2.73031E-01
+ 2 0 1 8.17379E-01 -2.24272E+00
+ 2 0 2 3.44965E+00 4.24126E-01
+ 2 1 0 1.63168E+00 8.04187E-01
+ 2 1 1 3.33706E+00 2.52574E+00
+ 2 1 2 -2.38653E+00 7.73007E-01
+ 2 2 0 4.06201E+00 -1.08329E+00
+ 2 2 1 3.22974E+00 2.24619E+00
+ 2 2 2 -1.26284E+01 1.60739E+01
+************ G-P
+ 2 3
+ 1 0 0 4.00920E+00 -7.22717E+00
+ 1 0 1 -3.43061E+00 -7.26845E-01
+ 1 0 2 -6.62270E+00 -9.78451E+00
+ 1 1 0 8.07187E+00 -1.13027E+00
+ 1 1 1 -7.51501E+00 1.17630E+00
+ 1 1 2 -1.25097E+01 -1.15688E+01
+ 1 2 0 -7.74758E+00 3.03937E+01
+ 1 2 1 4.31125E+00 1.06989E+01
+ 1 2 2 1.39273E+01 3.97445E+01
+ 2 0 0 -4.25031E-01 -1.85987E+00
+ 2 0 1 2.23244E-02 4.06427E+00
+ 2 0 2 -4.17115E+00 3.68607E+00
+ 2 1 0 1.09617E+00 4.91791E+00
+ 2 1 1 -5.86927E-01 -2.12222E+00
+ 2 1 2 9.84850E+00 -9.17475E+00
+ 2 2 0 -5.78311E-01 4.09742E+00
+ 2 2 1 -7.21508E+00 -8.42191E+00
+ 2 2 2 -1.45640E+01 -1.58664E+01
+************ A-p
+ 2 3
+ 1 0 0 5.78243E-01 4.18378E+00
+ 1 0 1 7.10191E-01 3.90179E-01
+ 1 0 2 2.05326E-01 5.00525E+00
+ 1 1 0 1.04276E+01 6.37466E-01
+ 1 1 1 -9.63504E+00 -1.25865E+00
+ 1 1 2 -1.61795E+01 7.28220E+00
+ 1 2 0 -5.61098E-01 -1.41716E+01
+ 1 2 1 -3.87922E+00 -7.25873E+00
+ 1 2 2 -1.33148E+01 -2.52719E+01
+ 2 0 0 -9.69110E-01 1.86985E+00
+ 2 0 1 -1.41997E-01 -2.24943E+00
+ 2 0 2 -4.59246E+00 -3.67440E+00
+ 2 1 0 7.77849E-01 1.50664E+00
+ 2 1 1 -8.19129E-01 -1.17843E-01
+ 2 1 2 -2.71538E+00 -2.10930E+00
+ 2 2 0 6.25294E+00 -3.96861E+00
+ 2 2 1 -3.05071E+00 4.89189E+00
+ 2 2 2 5.58213E+00 1.44003E+01
+************ A-a
+ 2 3
+ 1 0 0 -2.13242E-01 1.64040E+00
+ 1 0 1 5.20628E+00 -1.02180E+00
+ 1 0 2 -2.50370E+00 5.52514E-01
+ 1 1 0 3.46681E+00 -2.91525E-01
+ 1 1 1 -5.94045E-01 -3.45041E+00
+ 1 1 2 -9.80199E+00 8.78027E+00
+ 1 2 0 -1.90970E+00 -4.86161E+00
+ 1 2 1 -6.40347E+00 8.84078E-01
+ 1 2 2 2.94350E+01 -1.56692E+01
+ 2 0 0 -1.62437E+00 5.99696E-01
+ 2 0 1 -7.01919E-01 2.60602E+00
+ 2 0 2 4.43356E+00 -6.53438E-01
+ 2 1 0 -1.33117E-01 1.50602E+00
+ 2 1 1 -2.88725E-01 4.81905E+00
+ 2 1 2 6.55187E-01 -1.52747E+00
+ 2 2 0 7.73106E+00 -1.28571E+00
+ 2 2 1 6.21523E+00 -5.08066E+00
+ 2 2 2 -1.26700E+01 -9.55143E+00
+************ A-G
+ 2 3
+ 1 0 0 1.14055E+00 1.07301E+00
+ 1 0 1 3.22985E+00 1.67869E-01
+ 1 0 2 -5.05793E+00 -5.47298E+00
+ 1 1 0 3.40172E+00 -9.74488E-01
+ 1 1 1 6.58088E+00 -1.13736E+00
+ 1 1 2 -8.19959E+00 8.33184E+00
+ 1 2 0 -5.34883E+00 3.15985E-01
+ 1 2 1 -2.25697E+00 -3.73477E+00
+ 1 2 2 4.01618E+01 1.55640E+00
+ 2 0 0 -1.53964E+00 7.89423E-01
+ 2 0 1 -3.57562E-01 -7.11044E-01
+ 2 0 2 2.70907E+00 -4.32087E-01
+ 2 1 0 1.77831E-02 2.06784E+00
+ 2 1 1 5.22943E-01 1.89139E+00
+ 2 1 2 3.58707E+00 -2.96251E+00
+ 2 2 0 6.72349E+00 -2.90347E+00
+ 2 2 1 4.80387E+00 3.22999E+00
+ 2 2 2 9.79094E+00 -7.71471E+00
+************ A-A
+ 2 3
+ 1 0 0 1.52932E+00 -4.83000E-01
+ 1 0 1 5.26244E-01 1.10003E+00
+ 1 0 2 -5.34791E+00 -7.61864E+00
+ 1 1 0 4.85415E-01 -1.12317E+00
+ 1 1 1 9.57023E+00 1.84944E+00
+ 1 1 2 -3.45662E+00 3.96154E+00
+ 1 2 0 -4.76155E+00 5.19148E+00
+ 1 2 1 1.78206E+00 -8.01928E+00
+ 1 2 2 3.19961E+01 1.47297E+01
+ 2 0 0 -1.29615E+00 3.54053E-01
+ 2 0 1 -9.52931E-01 -1.50334E+00
+ 2 0 2 2.68543E+00 -9.34622E-01
+ 2 1 0 -2.58346E-01 1.83690E+00
+ 2 1 1 4.54076E-01 7.77389E-01
+ 2 1 2 1.03020E+00 -3.48662E+00
+ 2 2 0 5.28367E+00 -2.61722E+00
+ 2 2 1 9.03343E+00 1.28215E+00
+ 2 2 2 -2.79174E+00 1.07459E+01
+************ A-P
+ 2 3
+ 1 0 0 3.82682E+00 -2.79811E+00
+ 1 0 1 -4.73590E+00 -5.95104E-01
+ 1 0 2 -7.07768E+00 -5.98909E+00
+ 1 1 0 1.28769E+00 -1.34012E+00
+ 1 1 1 -3.58669E+00 2.23107E+00
+ 1 1 2 -2.11587E+00 -7.36564E+00
+ 1 2 0 -8.27960E+00 1.83390E+01
+ 1 2 1 8.14311E+00 6.87076E+00
+ 1 2 2 2.65818E+01 1.81265E+01
+ 2 0 0 -1.11048E+00 -1.65526E+00
+ 2 0 1 -4.95291E-01 2.49076E+00
+ 2 0 2 -5.64034E+00 3.20900E+00
+ 2 1 0 7.25906E-01 -1.26402E+00
+ 2 1 1 -6.21742E-01 3.40131E+00
+ 2 1 2 -3.65510E+00 7.79984E-01
+ 2 2 0 7.71295E+00 2.29684E+00
+ 2 2 1 1.73800E-01 -8.07209E-01
+ 2 2 2 7.65091E+00 -1.18487E+01
+************ P-p
+ 2 3
+ 1 0 0 -2.30263E+00 8.20545E-01
+ 1 0 1 3.41741E+00 -2.61345E-01
+ 1 0 2 3.14939E+00 1.94187E+00
+ 1 1 0 4.33856E+00 -1.09306E+00
+ 1 1 1 -5.60761E+00 1.29668E+00
+ 1 1 2 -7.89092E+00 -9.66713E+00
+ 1 2 0 3.77073E+00 -9.68414E+00
+ 1 2 1 -8.28126E+00 6.58108E+00
+ 1 2 2 -2.74988E+00 -3.55473E+01
+ 2 0 0 -5.16150E+00 -1.08766E+00
+ 2 0 1 1.40792E+00 1.78462E+00
+ 2 0 2 -3.00686E-01 8.32415E-01
+ 2 1 0 -6.27266E-01 3.12325E+00
+ 2 1 1 1.70665E+00 -4.94984E+00
+ 2 1 2 -1.34932E+01 -5.16953E+00
+ 2 2 0 1.86347E+01 3.14407E+00
+ 2 2 1 1.83665E+00 -5.02774E+00
+ 2 2 2 -2.20926E+01 -2.82096E+00
+************ P-a
+ 2 3
+ 1 0 0 -8.64645E-01 1.12361E+00
+ 1 0 1 2.82003E+00 -9.17028E-01
+ 1 0 2 -1.16970E+00 -7.58888E+00
+ 1 1 0 5.17823E-01 -8.45405E-02
+ 1 1 1 -2.10936E+00 -6.24806E-01
+ 1 1 2 -1.91327E+00 -3.01746E+00
+ 1 2 0 -1.49705E+00 -8.01488E+00
+ 1 2 1 -5.34343E+00 7.32081E+00
+ 1 2 2 4.19203E+01 2.38729E+01
+ 2 0 0 -2.80786E+00 -1.86496E+00
+ 2 0 1 -1.73439E+00 -8.33533E-01
+ 2 0 2 1.23011E+01 2.78226E+00
+ 2 1 0 -1.23430E+00 -1.77876E+00
+ 2 1 1 -1.05706E+00 2.39243E+00
+ 2 1 2 5.38227E+00 4.59709E+00
+ 2 2 0 8.77093E+00 2.84851E+00
+ 2 2 1 9.28050E+00 2.34959E+00
+ 2 2 2 -2.54933E+01 -1.42375E+00
+************ P-G
+ 2 3
+ 1 0 0 -1.41794E-01 2.24292E+00
+ 1 0 1 -8.68328E-01 -2.64070E-02
+ 1 0 2 -2.39054E+00 -1.29686E+01
+ 1 1 0 2.91533E+00 -3.66684E-01
+ 1 1 1 1.69654E+00 -5.93579E-01
+ 1 1 2 -4.74338E+00 2.02009E+00
+ 1 2 0 -3.30414E+00 -7.92046E+00
+ 1 2 1 1.06223E+00 2.31735E-01
+ 1 2 2 4.25030E+01 5.75587E+01
+ 2 0 0 -2.00147E+00 -1.94996E+00
+ 2 0 1 -9.24292E-01 -2.47711E+00
+ 2 0 2 2.33877E+00 7.45714E-02
+ 2 1 0 -1.06711E+00 -3.22569E+00
+ 2 1 1 -8.86338E-01 -2.48453E+00
+ 2 1 2 2.32465E+00 5.47203E+00
+ 2 2 0 7.93555E+00 5.60872E-02
+ 2 2 1 6.28567E+00 5.89176E+00
+ 2 2 2 -1.29164E+00 3.54005E+01
+************ P-A
+ 2 3
+ 1 0 0 1.13349E+00 1.27674E+00
+ 1 0 1 -3.54991E+00 -5.47760E-02
+ 1 0 2 -2.61499E+00 -9.21893E+00
+ 1 1 0 2.37580E+00 -2.40150E-01
+ 1 1 1 2.56130E-02 5.12615E-01
+ 1 1 2 -3.80586E+00 6.24784E+00
+ 1 2 0 -3.45701E+00 -1.65685E+00
+ 1 2 1 4.93680E+00 -5.17248E+00
+ 1 2 2 2.06881E+01 4.92350E+01
+ 2 0 0 -7.89653E-01 -2.16183E+00
+ 2 0 1 -8.91731E-01 -4.38378E+00
+ 2 0 2 -4.02851E+00 2.49568E+00
+ 2 1 0 -5.31740E-01 -2.20017E+00
+ 2 1 1 -1.33923E+00 -6.29649E+00
+ 2 1 2 -3.15716E+00 4.64913E+00
+ 2 2 0 6.34569E+00 2.77557E+00
+ 2 2 1 9.02181E+00 6.27248E+00
+ 2 2 2 1.59213E-01 5.77651E+00
+************ P-P
+ 2 3
+ 1 0 0 1.70628E+00 1.63023E+00
+ 1 0 1 -3.73537E+00 -8.13591E-01
+ 1 0 2 -1.48057E+00 -3.38357E+00
+ 1 1 0 -1.02176E+00 7.03468E-02
+ 1 1 1 3.11735E+00 2.56109E-01
+ 1 1 2 1.25360E+00 2.86580E+00
+ 1 2 0 -4.69677E+00 2.04322E+00
+ 1 2 1 1.09575E+01 6.61697E+00
+ 1 2 2 -3.64248E+00 2.72021E+01
+ 2 0 0 3.60083E+00 -4.31812E+00
+ 2 0 1 -2.28071E+00 5.23398E+00
+ 2 0 2 -7.13839E+00 7.82677E+00
+ 2 1 0 1.43190E-01 -5.70656E+00
+ 2 1 1 -1.72594E+00 8.00730E+00
+ 2 1 2 -9.81855E+00 8.53652E+00
+ 2 2 0 -1.09903E+01 8.44503E+00
+ 2 2 1 1.15417E+01 -5.59075E+00
+ 2 2 2 2.70959E+01 -2.08570E+01
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+elseif(UNRES_MD_FF STREQUAL "NEWCORR")
+ # set preprocesor flags
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
+
#=========================================
# Settings for 4P force field
! common /cntrl/
integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr,shield_mode,&
- tubemode,genconstr,afmlog,selfguide,scelemode
+ tubemode,genconstr,afmlog,selfguide,scelemode,tor_mode
logical :: minim,refstr,pdbref,overlapsc,&
energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
- gnorm_check,gradout,split_ene,with_theta_constr,protein,ions,nucleic
+ gnorm_check,gradout,split_ene,with_theta_constr,protein,ions,nucleic,&
+ raw_psipred
#ifdef CLUSTER
integer :: iopt,nend,nstart,outpdb,outmol2 !cluster
logical :: punch_dist,print_dist,lside,lprint_cart,lprint_int,&
!-----------------------------------------------------------------------------
! Max. number of SC contacts
integer :: maxcont
+! Maximum number of valence and torsional in rigorous approach
+ integer,parameter :: maxtor_kcc=6
+ integer,parameter :: maxval_kcc=6
+ integer,parameter :: maxang_kcc=36
+
!-----------------------------------------------------------------------------
! commom.contacts
! common /contacts/
wturn6,wvdwpp,wliptran,wshield,lipscale,wtube, &
wbond_nucl,wang_nucl,wcorr_nucl,wcorr3_nucl,welpp,wtor_nucl,&
wtor_d_nucl,welsb,wsbloc,wvdwsb,welpsb,wvdwpp_nucl,wvdwpsb,wcatprot,&
- wcatcat,wscbase,wpepbase,wscpho,wpeppho
+ wcatcat,wscbase,wpepbase,wscpho,wpeppho,wdihc
#ifdef CLUSTER
real(kind=8) :: scalscp
#endif
real(kind=8),dimension(:,:,:),allocatable :: vlor2,vlor3 !(maxlor,maxtor,maxtor)
integer,dimension(:),allocatable :: itortyp !(-ntyp1:ntyp1)
integer,dimension(:,:,:),allocatable :: nterm,nlor !(-maxtor:maxtor,-maxtor:maxtor,2)
+! ---- for rigorous approach
integer :: ntortyp,nterm_old
+! integer nloctyp
+ integer,dimension(:,:),allocatable :: nterm_kcc_Tb,nterm_kcc
+ integer,dimension(:),allocatable :: iloctyp,itype2loc
+ real(kind=8),dimension(:,:,:,:,:),allocatable :: v1_kcc,v2_kcc
+ real(kind=8),dimension(:,:),allocatable :: v1bend_chyb
+ integer,dimension(:),allocatable :: nbend_kcc_Tb
!------torsion nucleic
real(kind=8),dimension(:,:),allocatable :: v0_nucl !(-maxtor:maxtor,-maxtor:maxtor,2)
real(kind=8),dimension(:,:,:),allocatable :: v1_nucl,v2_nucl !(maxterm,-maxtor:maxtor,-maxtor:maxtor)
! surfacecommon
! common/fourier/
real(kind=8),dimension(:,:),allocatable :: b1,b2,&
- b1tilde !(2,-maxtor:maxtor),
+ b1tilde,b2tilde,gtb1,gtb2!(2,-maxtor:maxtor),
real(kind=8),dimension(:,:,:),allocatable :: cc,dd,ee,&
- ctilde,dtilde !(2,2,-maxtor:maxtor)
+ ctilde,dtilde,bnew1,bnew2,ccnew,ddnew,bnew1tor,&
+ bnew2tor,ccnewtor,ddnewtor,ccold,ddold,eeold,&
+ gtCC,gtDD,gtEE,gtEUg
+ real(kind=8),dimension(:,:,:,:),allocatable :: eenew,eenewtor
+ real(kind=8),dimension(:,:),allocatable :: e0new,e0newtor
integer :: nloctyp
! common/fourier/ z wham
real(kind=8),dimension(:,:),allocatable :: b !(13,0:maxtor)
real(kind=8) ,dimension(2) :: wqdip_peppho
real(kind=8) :: eps_peppho,sigma_peppho,sigmap1_peppho,sigmap2_peppho, &
aa_peppho,bb_peppho
+!------------- for psi prec constraints
+ real(kind=8),dimension(:,:), allocatable :: vpsipred,sdihed
+
+
+
end module energy_data
! amino-acid residue.
! common /precomp1/
real(kind=8),dimension(:,:),allocatable :: mu,muder,Ub2,Ub2der,&
- Ctobr,Ctobrder,Dtobr2,Dtobr2der !(2,maxres)
+ Ctobr,Ctobrder,Dtobr2,Dtobr2der,gUb2 !(2,maxres)
real(kind=8),dimension(:,:,:),allocatable :: EUg,EUgder,CUg,&
CUgder,DUg,Dugder,DtUg2,DtUg2der !(2,2,maxres)
! This common block contains vectors and matrices dependent on two
real(kind=8),dimension(:,:,:,:),allocatable :: Ug2DtEUgder,&
DtUg2EUgder !(2,2,2,maxres)
! common /rotat_old/
+ real(kind=8),dimension(4) :: gmuij,gmuij1,gmuij2,gmuji1,gmuji2
real(kind=8),dimension(:),allocatable :: costab,sintab,&
costab2,sintab2 !(maxres)
! This common block contains dipole-interaction matrices and their
.or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0 &
.or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
#endif
- write(iout,*),"just befor eelec call"
+! write(iout,*),"just befor eelec call"
call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
! write (iout,*) "ELEC calc"
else
! Calculate the virtual-bond-angle energy.
! write(iout,*) "in etotal afer edis",ipot
- if (wang.gt.0.0d0) then
- call ebend(ebe,ethetacnstr)
+! if (wang.gt.0.0d0) then
+! call ebend(ebe,ethetacnstr)
+! else
+! ebe=0
+! ethetacnstr=0
+! endif
+ if (wang.gt.0d0) then
+ if (tor_mode.eq.0) then
+ call ebend(ebe)
+ else
+!C ebend kcc is Kubo cumulant clustered rigorous attemp to derive the
+!C energy function
+ call ebend_kcc(ebe)
+ endif
else
- ebe=0
- ethetacnstr=0
+ ebe=0.0d0
endif
+ ethetacnstr=0.0d0
+ if (with_theta_constr) call etheta_constr(ethetacnstr)
+
! write(iout,*) "in etotal afer ebe",ipot
! print *,"Processor",myrank," computed UB"
! Calculate the virtual-bond torsional energy.
!
!d print *,'nterm=',nterm
- if (wtor.gt.0) then
- call etor(etors,edihcnstr)
+! if (wtor.gt.0) then
+! call etor(etors,edihcnstr)
+! else
+! etors=0
+! edihcnstr=0
+! endif
+ if (wtor.gt.0.0d0) then
+ if (tor_mode.eq.0) then
+ call etor(etors)
+ else
+!C etor kcc is Kubo cumulant clustered rigorous attemp to derive the
+!C energy function
+ call etor_kcc(etors)
+ endif
else
- etors=0
- edihcnstr=0
+ etors=0.0d0
endif
+ edihcnstr=0.0d0
+ if (ndih_constr.gt.0) call etor_constr(edihcnstr)
+!c print *,"Processor",myrank," computed Utor"
+
! print *,"Processor",myrank," computed Utor"
!
! include 'COMMON.FFIELD'
real(kind=8) :: auxvec(2),auxmat(2,2)
integer :: i,iti1,iti,k,l
- real(kind=8) :: sin1,cos1,sin2,cos2,dwacos2,dwasin2
+ real(kind=8) :: sin1,cos1,sin2,cos2,dwacos2,dwasin2,cost1,sint1,&
+ sint1sq,sint1cub,sint1cost1,b1k,b2k,aux
! print *,"in set matrices"
!
! Compute the virtual-bond-torsional-angle dependent quantities needed
#else
do i=3,nres+1
#endif
+ if (i.gt. nnt+2 .and. i.lt.nct+2) then
+ iti = itype2loc(itype(i-2,1))
+ else
+ iti=nloctyp
+ endif
+!c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+ if (i.gt. nnt+1 .and. i.lt.nct+1) then
+ iti1 = itype2loc(itype(i-1,1))
+ else
+ iti1=nloctyp
+ endif
+! print *,i,itype(i-2,1),iti
+#ifdef NEWCORR
+ cost1=dcos(theta(i-1))
+ sint1=dsin(theta(i-1))
+ sint1sq=sint1*sint1
+ sint1cub=sint1sq*sint1
+ sint1cost1=2*sint1*cost1
+! print *,"cost1",cost1,theta(i-1)
+!c write (iout,*) "bnew1",i,iti
+!c write (iout,*) (bnew1(k,1,iti),k=1,3)
+!c write (iout,*) (bnew1(k,2,iti),k=1,3)
+!c write (iout,*) "bnew2",i,iti
+!c write (iout,*) (bnew2(k,1,iti),k=1,3)
+!c write (iout,*) (bnew2(k,2,iti),k=1,3)
+ k=1
+! print *,bnew1(1,k,iti),"bnew1"
+ do k=1,2
+ b1k=bnew1(1,k,iti)+(bnew1(2,k,iti)+bnew1(3,k,iti)*cost1)*cost1
+! print *,b1k
+! write(*,*) shape(b1)
+! if(.not.allocated(b1)) print *, "WTF?"
+ b1(k,i-2)=sint1*b1k
+!
+! print *,b1(k,i-2)
+
+ gtb1(k,i-2)=cost1*b1k-sint1sq*&
+ (bnew1(2,k,iti)+2*bnew1(3,k,iti)*cost1)
+! print *,gtb1(k,i-2)
+
+ b2k=bnew2(1,k,iti)+(bnew2(2,k,iti)+bnew2(3,k,iti)*cost1)*cost1
+ b2(k,i-2)=sint1*b2k
+! print *,b2(k,i-2)
+
+ gtb2(k,i-2)=cost1*b2k-sint1sq*&
+ (bnew2(2,k,iti)+2*bnew2(3,k,iti)*cost1)
+! print *,gtb2(k,i-2)
+
+ enddo
+! print *,b1k,b2k
+ do k=1,2
+ aux=ccnew(1,k,iti)+(ccnew(2,k,iti)+ccnew(3,k,iti)*cost1)*cost1
+ cc(1,k,i-2)=sint1sq*aux
+ gtcc(1,k,i-2)=sint1cost1*aux-sint1cub*&
+ (ccnew(2,k,iti)+2*ccnew(3,k,iti)*cost1)
+ aux=ddnew(1,k,iti)+(ddnew(2,k,iti)+ddnew(3,k,iti)*cost1)*cost1
+ dd(1,k,i-2)=sint1sq*aux
+ gtdd(1,k,i-2)=sint1cost1*aux-sint1cub*&
+ (ddnew(2,k,iti)+2*ddnew(3,k,iti)*cost1)
+ enddo
+! print *,"after cc"
+ cc(2,1,i-2)=cc(1,2,i-2)
+ cc(2,2,i-2)=-cc(1,1,i-2)
+ gtcc(2,1,i-2)=gtcc(1,2,i-2)
+ gtcc(2,2,i-2)=-gtcc(1,1,i-2)
+ dd(2,1,i-2)=dd(1,2,i-2)
+ dd(2,2,i-2)=-dd(1,1,i-2)
+ gtdd(2,1,i-2)=gtdd(1,2,i-2)
+ gtdd(2,2,i-2)=-gtdd(1,1,i-2)
+! print *,"after dd"
+
+ do k=1,2
+ do l=1,2
+ aux=eenew(1,l,k,iti)+eenew(2,l,k,iti)*cost1
+ EE(l,k,i-2)=sint1sq*aux
+ gtEE(l,k,i-2)=sint1cost1*aux-sint1cub*eenew(2,l,k,iti)
+ enddo
+ enddo
+ EE(1,1,i-2)=EE(1,1,i-2)+e0new(1,iti)*cost1
+ EE(1,2,i-2)=EE(1,2,i-2)+e0new(2,iti)+e0new(3,iti)*cost1
+ EE(2,1,i-2)=EE(2,1,i-2)+e0new(2,iti)*cost1+e0new(3,iti)
+ EE(2,2,i-2)=EE(2,2,i-2)-e0new(1,iti)
+ gtEE(1,1,i-2)=gtEE(1,1,i-2)-e0new(1,iti)*sint1
+ gtEE(1,2,i-2)=gtEE(1,2,i-2)-e0new(3,iti)*sint1
+ gtEE(2,1,i-2)=gtEE(2,1,i-2)-e0new(2,iti)*sint1
+! print *,"after ee"
+
+!c b1tilde(1,i-2)=b1(1,i-2)
+!c b1tilde(2,i-2)=-b1(2,i-2)
+!c b2tilde(1,i-2)=b2(1,i-2)
+!c b2tilde(2,i-2)=-b2(2,i-2)
+#ifdef DEBUG
+ write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2)
+ write(iout,*) 'b1=',(b1(k,i-2),k=1,2)
+ write(iout,*) 'b2=',(b2(k,i-2),k=1,2)
+ write (iout,*) 'theta=', theta(i-1)
+#endif
+#else
+ if (i.gt. nnt+2 .and. i.lt.nct+2) then
+ iti = itype2loc(itype(i-2,1))
+ else
+ iti=nloctyp
+ endif
+!c write (iout,*) "i",i-1," itype",itype(i-2)," iti",iti
+!c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+ if (i.gt. nnt+1 .and. i.lt.nct+1) then
+ iti1 = itype2loc(itype(i-1,1))
+ else
+ iti1=nloctyp
+ endif
+ b1(1,i-2)=b(3,iti)
+ b1(2,i-2)=b(5,iti)
+ b2(1,i-2)=b(2,iti)
+ b2(2,i-2)=b(4,iti)
+ do k=1,2
+ do l=1,2
+ CC(k,l,i-2)=ccold(k,l,iti)
+ DD(k,l,i-2)=ddold(k,l,iti)
+ EE(k,l,i-2)=eeold(k,l,iti)
+ enddo
+ enddo
+#endif
+ b1tilde(1,i-2)= b1(1,i-2)
+ b1tilde(2,i-2)=-b1(2,i-2)
+ b2tilde(1,i-2)= b2(1,i-2)
+ b2tilde(2,i-2)=-b2(2,i-2)
+!c
+ Ctilde(1,1,i-2)= CC(1,1,i-2)
+ Ctilde(1,2,i-2)= CC(1,2,i-2)
+ Ctilde(2,1,i-2)=-CC(2,1,i-2)
+ Ctilde(2,2,i-2)=-CC(2,2,i-2)
+!c
+ Dtilde(1,1,i-2)= DD(1,1,i-2)
+ Dtilde(1,2,i-2)= DD(1,2,i-2)
+ Dtilde(2,1,i-2)=-DD(2,1,i-2)
+ Dtilde(2,2,i-2)=-DD(2,2,i-2)
+ enddo
+#ifdef PARMAT
+ do i=ivec_start+2,ivec_end+2
+#else
+ do i=3,nres+1
+#endif
+
! print *,i,"i"
if (i .lt. nres+1) then
sin1=dsin(phi(i))
if (itype(i-2,1).eq.0) then
iti=ntortyp+1
else
- iti = itortyp(itype(i-2,1))
+ iti = itype2loc(itype(i-2,1))
endif
else
- iti=ntortyp+1
+ iti=nloctyp
endif
! if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
if (i.gt. nnt+1 .and. i.lt.nct+1) then
if (itype(i-1,1).eq.0) then
- iti1=ntortyp+1
+ iti1=nloctyp
else
- iti1 = itortyp(itype(i-1,1))
+ iti1 = itype2loc(itype(i-1,1))
endif
else
- iti1=ntortyp+1
+ iti1=nloctyp
endif
! print *,iti,i,"iti",iti1,itype(i-1,1),itype(i-2,1)
!d write (iout,*) '*******i',i,' iti1',iti
-!d write (iout,*) 'b1',b1(:,iti)
-!d write (iout,*) 'b2',b2(:,iti)
+! write (iout,*) 'b1',b1(:,iti)
+! write (iout,*) 'b2',b2(:,i-2)
!d write (iout,*) 'Ug',Ug(:,:,i-2)
! if (i .gt. iatel_s+2) then
if (i .gt. nnt+2) then
- call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
- call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
+ call matvec2(Ug(1,1,i-2),b2(1,i-2),Ub2(1,i-2))
+#ifdef NEWCORR
+ call matvec2(Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2))
+!c write (iout,*) Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2),"chuj"
+#endif
+
+ call matmat2(EE(1,1,i-2),Ug(1,1,i-2),EUg(1,1,i-2))
+ call matmat2(gtEE(1,1,i-2),Ug(1,1,i-2),gtEUg(1,1,i-2))
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) &
then
- call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
- call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
- call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
- call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
- call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
+ call matmat2(CC(1,1,i-2),Ug(1,1,i-2),CUg(1,1,i-2))
+ call matmat2(DD(1,1,i-2),Ug(1,1,i-2),DUg(1,1,i-2))
+ call matmat2(Dtilde(1,1,i-2),Ug2(1,1,i-2),DtUg2(1,1,i-2))
+ call matvec2(Ctilde(1,1,i-1),obrot(1,i-2),Ctobr(1,i-2))
+ call matvec2(Dtilde(1,1,i-2),obrot2(1,i-2),Dtobr2(1,i-2))
endif
else
do k=1,2
enddo
enddo
endif
- call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
- call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
+ call matvec2(Ugder(1,1,i-2),b2(1,i-2),Ub2der(1,i-2))
+ call matmat2(EE(1,1,i-2),Ugder(1,1,i-2),EUgder(1,1,i-2))
do k=1,2
muder(k,i-2)=Ub2der(k,i-2)
enddo
if (itype(i-1,1).eq.0) then
iti1=ntortyp+1
elseif (itype(i-1,1).le.ntyp) then
- iti1 = itortyp(itype(i-1,1))
+ iti1 = itype2loc(itype(i-1,1))
else
- iti1=ntortyp+1
+ iti1=nloctyp
endif
else
- iti1=ntortyp+1
+ iti1=nloctyp
endif
do k=1,2
- mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
+ mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
enddo
-! if (energy_dec) write (iout,*) 'Ub2 ',i,Ub2(:,i-2)
-! if (energy_dec) write (iout,*) 'b1 ',iti1,b1(:,iti1)
-! if (energy_dec) write (iout,*) 'mu ',i,iti1,mu(:,i-2)
+ if (energy_dec) write (iout,*) 'Ub2 ',i,Ub2(:,i-2)
+ if (energy_dec) write (iout,*) 'b1 ',iti1,b1(:,i-1)
+ if (energy_dec) write (iout,*) 'mu ',i,iti1,mu(:,i-2)
!d write (iout,*) 'mu1',mu1(:,i-2)
!d write (iout,*) 'mu2',mu2(:,i-2)
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0) &
then
- call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
- call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
- call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
- call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
- call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
+ call matmat2(CC(1,1,i-2),Ugder(1,1,i-2),CUgder(1,1,i-2))
+ call matmat2(DD(1,1,i-2),Ugder(1,1,i-2),DUgder(1,1,i-2))
+ call matmat2(Dtilde(1,1,i-2),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
+ call matvec2(Ctilde(1,1,i-2),obrot_der(1,i-2),Ctobrder(1,i-2))
+ call matvec2(Dtilde(1,1,i-2),obrot2_der(1,i-2),Dtobr2der(1,i-2))
! Vectors and matrices dependent on a single virtual-bond dihedral.
- call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
+ call matvec2(DD(1,1,i-2),b1tilde(1,iti1),auxvec(1))
call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
- call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
- call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
+ call matvec2(CC(1,1,i-2),Ub2(1,i-2),CUgb2(1,i-2))
+ call matvec2(CC(1,1,i-2),Ub2der(1,i-2),CUgb2der(1,i-2))
call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
real(kind=8),dimension(2,2) :: acipa !el,a_temp
!el real(kind=8),dimension(3,4) :: agg,aggi,aggi1,aggj,aggj1
real(kind=8),dimension(4) :: muij
+ real(kind=8) :: geel_loc_ij,geel_loc_ji
real(kind=8) :: xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,&
dist_temp, dist_init,rlocshield,fracinbuf
integer xshift,yshift,zshift,ilist,iresshield
do l=1,2
kkk=kkk+1
muij(kkk)=mu(k,i)*mu(l,j)
+#ifdef NEWCORR
+ gmuij1(kkk)=gtb1(k,i+1)*mu(l,j)
+!c write(iout,*) 'k=',k,i,gtb1(k,i+1),gtb1(k,i+1)*mu(l,j)
+ gmuij2(kkk)=gUb2(k,i)*mu(l,j)
+ gmuji1(kkk)=mu(k,i)*gtb1(l,j+1)
+!c write(iout,*) 'l=',l,j,gtb1(l,j+1),gtb1(l,j+1)*mu(k,i)
+ gmuji2(kkk)=mu(k,i)*gUb2(l,j)
+#endif
+
enddo
enddo
!d write (iout,*) 'EELEC: i',i,' j',j
enddo
endif
+#ifdef NEWCORR
+ geel_loc_ij=(a22*gmuij1(1)&
+ +a23*gmuij1(2)&
+ +a32*gmuij1(3)&
+ +a33*gmuij1(4))&
+ *fac_shield(i)*fac_shield(j)
+!c write(iout,*) "derivative over thatai"
+!c write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3),
+!c & a33*gmuij1(4)
+ gloc(nphi+i,icg)=gloc(nphi+i,icg)+&
+ geel_loc_ij*wel_loc
+!c write(iout,*) "derivative over thatai-1"
+!c write(iout,*) a22*gmuij2(1), a23*gmuij2(2) ,a32*gmuij2(3),
+!c & a33*gmuij2(4)
+ geel_loc_ij=&
+ a22*gmuij2(1)&
+ +a23*gmuij2(2)&
+ +a32*gmuij2(3)&
+ +a33*gmuij2(4)
+ gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+&
+ geel_loc_ij*wel_loc&
+ *fac_shield(i)*fac_shield(j)
+
+!c Derivative over j residue
+ geel_loc_ji=a22*gmuji1(1)&
+ +a23*gmuji1(2)&
+ +a32*gmuji1(3)&
+ +a33*gmuji1(4)
+!c write(iout,*) "derivative over thataj"
+!c write(iout,*) a22*gmuji1(1), a23*gmuji1(2) ,a32*gmuji1(3),
+!c & a33*gmuji1(4)
+
+ gloc(nphi+j,icg)=gloc(nphi+j,icg)+&
+ geel_loc_ji*wel_loc&
+ *fac_shield(i)*fac_shield(j)
+
+ geel_loc_ji=&
+ +a22*gmuji2(1)&
+ +a23*gmuji2(2)&
+ +a32*gmuji2(3)&
+ +a33*gmuji2(4)
+!c write(iout,*) "derivative over thataj-1"
+!c write(iout,*) a22*gmuji2(1), a23*gmuji2(2) ,a32*gmuji2(3),
+!c & a33*gmuji2(4)
+ gloc(nphi+j-1,icg)=gloc(nphi+j-1,icg)+&
+ geel_loc_ji*wel_loc&
+ *fac_shield(i)*fac_shield(j)
+#endif
! write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
! eel_loc_ij=0.0
! include 'COMMON.CONTROL'
real(kind=8),dimension(3) :: ggg
real(kind=8),dimension(2,2) :: auxmat,auxmat1,auxmat2,pizda,&
- e1t,e2t,e3t,e1tder,e2tder,e3tder,e1a,ae3,ae3e2
+ e1t,e2t,e3t,e1tder,e2tder,e3tder,e1a,ae3,ae3e2,gpizda1,&
+ gpizda2,auxgmat1,auxgmatt1,auxgmat2,auxgmatt2
+
real(kind=8),dimension(2) :: auxvec,auxvec1
!el real(kind=8),dimension(3,4) :: agg,aggi,aggi1,aggj,aggj1
real(kind=8),dimension(2,2) :: auxmat3 !el, a_temp
!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
!d call checkint_turn3(i,a_temp,eello_turn3_num)
call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
+ call matmat2(gtEUg(1,1,i+1),EUg(1,1,i+2),auxgmat1(1,1))
+ call matmat2(EUg(1,1,i+1),gtEUg(1,1,i+2),auxgmat2(1,1))
call transpose2(auxmat(1,1),auxmat1(1,1))
+ call transpose2(auxgmat1(1,1),auxgmatt1(1,1))
+ call transpose2(auxgmat2(1,1),auxgmatt2(1,1))
call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ call matmat2(a_temp(1,1),auxgmatt1(1,1),gpizda1(1,1))
+ call matmat2(a_temp(1,1),auxgmatt2(1,1),gpizda2(1,1))
+
if (shield_mode.eq.0) then
fac_shield(i)=1.0d0
fac_shield(j)=1.0d0
if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
+!C#ifdef NEWCORR
+!C Derivatives in theta
+ gloc(nphi+i,icg)=gloc(nphi+i,icg) &
+ +0.5d0*(gpizda1(1,1)+gpizda1(2,2))*wturn3&
+ *fac_shield(i)*fac_shield(j)
+ gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg)&
+ +0.5d0*(gpizda2(1,1)+gpizda2(2,2))*wturn3&
+ *fac_shield(i)*fac_shield(j)
+!C#endif
+
+
+
if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and. &
(shield_mode.gt.0)) then
!C print *,i,j
! include 'COMMON.CONTROL'
real(kind=8),dimension(3) :: ggg
real(kind=8),dimension(2,2) :: auxmat,auxmat1,auxmat2,pizda,&
- e1t,e2t,e3t,e1tder,e2tder,e3tder,e1a,ae3,ae3e2
- real(kind=8),dimension(2) :: auxvec,auxvec1
+ e1t,e2t,e3t,e1tder,e2tder,e3tder,e1a,ae3,ae3e2,&
+ gte1t,gte2t,gte3t,&
+ gte1a,gtae3,gtae3e2, ae3gte2,&
+ gtEpizda1,gtEpizda2,gtEpizda3
+
+ real(kind=8),dimension(2) :: auxvec,auxvec1,auxgEvec1,auxgEvec2,&
+ auxgEvec3,auxgvec
+
!el real(kind=8),dimension(3,4) :: agg,aggi,aggi1,aggj,aggj1
real(kind=8),dimension(2,2) :: auxmat3 !el a_temp
!el real(kind=8) :: a22,a23,a32,a33,dxi,dyi,dzi,dx_normi,dy_normi,&
!el local variables
integer :: i,j,iti1,iti2,iti3,l,k,ilist,iresshield
real(kind=8) :: eello_turn4,s1,s2,s3,zj,fracinbuf,eello_t4,&
- rlocshield
+ rlocshield,gs23,gs32,gsE13,gs13,gs21,gsE31,gsEE1,gsEE2,gsEE3
j=i+3
! if (j.ne.20) return
call transpose2(EUg(1,1,i+1),e1t(1,1))
call transpose2(Eug(1,1,i+2),e2t(1,1))
call transpose2(Eug(1,1,i+3),e3t(1,1))
+!C Ematrix derivative in theta
+ call transpose2(gtEUg(1,1,i+1),gte1t(1,1))
+ call transpose2(gtEug(1,1,i+2),gte2t(1,1))
+ call transpose2(gtEug(1,1,i+3),gte3t(1,1))
+
call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ call matmat2(gte1t(1,1),a_temp(1,1),gte1a(1,1))
+ call matvec2(e1a(1,1),gUb2(1,i+3),auxgvec(1))
+!c auxalary matrix of E i+1
+ call matvec2(gte1a(1,1),Ub2(1,i+3),auxgEvec1(1))
s1=scalar2(b1(1,iti2),auxvec(1))
+!c derivative of theta i+2 with constant i+3
+ gs23=scalar2(gtb1(1,i+2),auxvec(1))
+!c derivative of theta i+2 with constant i+2
+ gs32=scalar2(b1(1,i+2),auxgvec(1))
+!c derivative of E matix in theta of i+1
+ gsE13=scalar2(b1(1,i+2),auxgEvec1(1))
+
call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matmat2(a_temp(1,1),gte3t(1,1),gtae3(1,1))
call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+!c auxilary matrix auxgvec of Ub2 with constant E matirx
+ call matvec2(ae3(1,1),gUb2(1,i+2),auxgvec(1))
+!c auxilary matrix auxgEvec1 of E matix with Ub2 constant
+ call matvec2(gtae3(1,1),Ub2(1,i+2),auxgEvec3(1))
s2=scalar2(b1(1,iti1),auxvec(1))
+!c derivative of theta i+1 with constant i+3
+ gs13=scalar2(gtb1(1,i+1),auxvec(1))
+!c derivative of theta i+2 with constant i+1
+ gs21=scalar2(b1(1,i+1),auxgvec(1))
+!c derivative of theta i+3 with constant i+1
+ gsE31=scalar2(b1(1,i+1),auxgEvec3(1))
+
call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(gtae3(1,1),e2t(1,1),gtae3e2(1,1))
+!c ae3gte2 is derivative over i+2
+ call matmat2(ae3(1,1),gte2t(1,1),ae3gte2(1,1))
+
call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ call matmat2(ae3e2(1,1),gte1t(1,1),gtEpizda1(1,1))
+!c i+2
+ call matmat2(ae3gte2(1,1),e1t(1,1),gtEpizda2(1,1))
+!c i+3
+ call matmat2(gtae3e2(1,1),e1t(1,1),gtEpizda3(1,1))
+
s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gsEE1=0.5d0*(gtEpizda1(1,1)+gtEpizda1(2,2))
+ gsEE2=0.5d0*(gtEpizda2(1,1)+gtEpizda2(2,2))
+ gsEE3=0.5d0*(gtEpizda3(1,1)+gtEpizda3(2,2))
if (shield_mode.eq.0) then
fac_shield(i)=1.0
fac_shield(j)=1.0
! print *,"gshieldc_t4(k,j+1)",j,gshieldc_t4(k,j+1)
enddo
endif
-
+#ifdef NEWCORR
+ gloc(nphi+i,icg)=gloc(nphi+i,icg)&
+ -(gs13+gsE13+gsEE1)*wturn4&
+ *fac_shield(i)*fac_shield(j)
+ gloc(nphi+i+1,icg)= gloc(nphi+i+1,icg)&
+ -(gs23+gs21+gsEE2)*wturn4&
+ *fac_shield(i)*fac_shield(j)
+
+ gloc(nphi+i+2,icg)= gloc(nphi+i+2,icg)&
+ -(gs32+gsE31+gsEE3)*wturn4&
+ *fac_shield(i)*fac_shield(j)
+
+!c gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg)-
+!c & gs2
+#endif
if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
'eturn4',i,j,-(s1+s2+s3)
!d write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
end subroutine theteng
#else
!-----------------------------------------------------------------------------
- subroutine ebend(etheta,ethetacnstr)
+ subroutine ebend(etheta)
!
! Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
! angles gamma and its derivatives in consecutive thetas and gammas.
enddo
!-----------thete constrains
! if (tor_mode.ne.2) then
- ethetacnstr=0.0d0
-! print *,ithetaconstr_start,ithetaconstr_end,"TU"
- do i=ithetaconstr_start,ithetaconstr_end
- itheta=itheta_constr(i)
- thetiii=theta(itheta)
- difi=pinorm(thetiii-theta_constr0(i))
- if (difi.gt.theta_drange(i)) then
- difi=difi-theta_drange(i)
- ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
- gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg) &
- +for_thet_constr(i)*difi**3
- else if (difi.lt.-drange(i)) then
- difi=difi+drange(i)
- ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
- gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg) &
- +for_thet_constr(i)*difi**3
- else
- difi=0.0
- endif
- if (energy_dec) then
- write (iout,'(a6,2i5,4f8.3,2e14.5)') "ethetc", &
- i,itheta,rad2deg*thetiii, &
- rad2deg*theta_constr0(i), rad2deg*theta_drange(i), &
- rad2deg*difi,0.25d0*for_thet_constr(i)*difi**4, &
- gloc(itheta+nphi-2,icg)
- endif
- enddo
-! endif
return
end subroutine ebend
end subroutine etor_d
#else
!-----------------------------------------------------------------------------
- subroutine etor(etors,edihcnstr)
+ subroutine etor(etors)
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.VAR'
! write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
enddo
! 6/20/98 - dihedral angle constraints
- edihcnstr=0.0d0
-! do i=1,ndih_constr
+ return
+ end subroutine etor
+!C The rigorous attempt to derive energy function
+!-------------------------------------------------------------------------------------------
+ subroutine etor_kcc(etors)
+ double precision c1(0:maxval_kcc),c2(0:maxval_kcc)
+ real(kind=8) :: etors,glocig,glocit1,glocit2,sinthet1,&
+ sinthet2,costhet1,costhet2,sint1t2,sint1t2n,phii,sinphi,cosphi,&
+ sint1t2n1,sumvalc,gradvalct1,gradvalct2,sumvals,gradvalst1,&
+ gradvalst2,etori
+ logical lprn
+ integer :: i,j,itori,itori1,nval,k,l
+
+ if (lprn) write (iout,*) "etor_kcc tor_mode",tor_mode
+ etors=0.0D0
+ do i=iphi_start,iphi_end
+!C ANY TWO ARE DUMMY ATOMS in row CYCLE
+!c if (((itype(i-3).eq.ntyp1).and.(itype(i-2).eq.ntyp1)).or.
+!c & ((itype(i-2).eq.ntyp1).and.(itype(i-1).eq.ntyp1)) .or.
+!c & ((itype(i-1).eq.ntyp1).and.(itype(i).eq.ntyp1))) cycle
+ if (itype(i-2,1).eq.ntyp1.or. itype(i-1,1).eq.ntyp1 &
+ .or. itype(i,1).eq.ntyp1 .or. itype(i-3,1).eq.ntyp1) cycle
+ itori=itortyp(itype(i-2,1))
+ itori1=itortyp(itype(i-1,1))
+ phii=phi(i)
+ glocig=0.0D0
+ glocit1=0.0d0
+ glocit2=0.0d0
+!C to avoid multiple devision by 2
+!c theti22=0.5d0*theta(i)
+!C theta 12 is the theta_1 /2
+!C theta 22 is theta_2 /2
+!c theti12=0.5d0*theta(i-1)
+!C and appropriate sinus function
+ sinthet1=dsin(theta(i-1))
+ sinthet2=dsin(theta(i))
+ costhet1=dcos(theta(i-1))
+ costhet2=dcos(theta(i))
+!C to speed up lets store its mutliplication
+ sint1t2=sinthet2*sinthet1
+ sint1t2n=1.0d0
+!C \sum_{i=1}^n (sin(theta_1) * sin(theta_2))^n * (c_n* cos(n*gamma)
+!C +d_n*sin(n*gamma)) *
+!C \sum_{i=1}^m (1+a_m*Tb_m(cos(theta_1 /2))+b_m*Tb_m(cos(theta_2 /2)))
+!C we have two sum 1) Non-Chebyshev which is with n and gamma
+ nval=nterm_kcc_Tb(itori,itori1)
+ c1(0)=0.0d0
+ c2(0)=0.0d0
+ c1(1)=1.0d0
+ c2(1)=1.0d0
+ do j=2,nval
+ c1(j)=c1(j-1)*costhet1
+ c2(j)=c2(j-1)*costhet2
+ enddo
+ etori=0.0d0
+
+ do j=1,nterm_kcc(itori,itori1)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ sint1t2n1=sint1t2n
+ sint1t2n=sint1t2n*sint1t2
+ sumvalc=0.0d0
+ gradvalct1=0.0d0
+ gradvalct2=0.0d0
+ do k=1,nval
+ do l=1,nval
+ sumvalc=sumvalc+v1_kcc(l,k,j,itori1,itori)*c1(k)*c2(l)
+ gradvalct1=gradvalct1+ &
+ (k-1)*v1_kcc(l,k,j,itori1,itori)*c1(k-1)*c2(l)
+ gradvalct2=gradvalct2+ &
+ (l-1)*v1_kcc(l,k,j,itori1,itori)*c1(k)*c2(l-1)
+ enddo
+ enddo
+ gradvalct1=-gradvalct1*sinthet1
+ gradvalct2=-gradvalct2*sinthet2
+ sumvals=0.0d0
+ gradvalst1=0.0d0
+ gradvalst2=0.0d0
+ do k=1,nval
+ do l=1,nval
+ sumvals=sumvals+v2_kcc(l,k,j,itori1,itori)*c1(k)*c2(l)
+ gradvalst1=gradvalst1+ &
+ (k-1)*v2_kcc(l,k,j,itori1,itori)*c1(k-1)*c2(l)
+ gradvalst2=gradvalst2+ &
+ (l-1)*v2_kcc(l,k,j,itori1,itori)*c1(k)*c2(l-1)
+ enddo
+ enddo
+ gradvalst1=-gradvalst1*sinthet1
+ gradvalst2=-gradvalst2*sinthet2
+ if (lprn) write (iout,*)j,"sumvalc",sumvalc," sumvals",sumvals
+ etori=etori+sint1t2n*(sumvalc*cosphi+sumvals*sinphi)
+!C glocig is the gradient local i site in gamma
+ glocig=glocig+j*sint1t2n*(sumvals*cosphi-sumvalc*sinphi)
+!C now gradient over theta_1
+ glocit1=glocit1+sint1t2n*(gradvalct1*cosphi+gradvalst1*sinphi)&
+ +j*sint1t2n1*costhet1*sinthet2*(sumvalc*cosphi+sumvals*sinphi)
+ glocit2=glocit2+sint1t2n*(gradvalct2*cosphi+gradvalst2*sinphi)&
+ +j*sint1t2n1*sinthet1*costhet2*(sumvalc*cosphi+sumvals*sinphi)
+ enddo ! j
+ etors=etors+etori
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor*glocig
+!C derivative over theta1
+ gloc(nphi+i-3,icg)=gloc(nphi+i-3,icg)+wtor*glocit1
+!C now derivative over theta2
+ gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wtor*glocit2
+ if (lprn) then
+ write (iout,*) i-2,i-1,itype(i-2,1),itype(i-1,1),itori,itori1,&
+ theta(i-1)*rad2deg,theta(i)*rad2deg,phii*rad2deg,etori
+ write (iout,*) "c1",(c1(k),k=0,nval), &
+ " c2",(c2(k),k=0,nval)
+ endif
+ enddo
+ return
+ end subroutine etor_kcc
+!------------------------------------------------------------------------------
+
+ subroutine etor_constr(edihcnstr)
+ real(kind=8) :: etors,edihcnstr
+ logical :: lprn
+!el local variables
+ integer :: i,j,iblock,itori,itori1
+ real(kind=8) :: phii,gloci,v1ij,v2ij,cosphi,sinphi,&
+ vl1ij,vl2ij,vl3ij,pom1,difi,etors_ii,pom,&
+ gaudih_i,gauder_i,s,cos_i,dexpcos_i
+
+ if (raw_psipred) then
+ do i=idihconstr_start,idihconstr_end
+ itori=idih_constr(i)
+ phii=phi(itori)
+ gaudih_i=vpsipred(1,i)
+ gauder_i=0.0d0
+ do j=1,2
+ s = sdihed(j,i)
+ cos_i=(1.0d0-dcos(phii-phibound(j,i)))/s**2
+ dexpcos_i=dexp(-cos_i*cos_i)
+ gaudih_i=gaudih_i+vpsipred(j+1,i)*dexpcos_i
+ gauder_i=gauder_i-2*vpsipred(j+1,i)*dsin(phii-phibound(j,i)) &
+ *cos_i*dexpcos_i/s**2
+ enddo
+ edihcnstr=edihcnstr-wdihc*dlog(gaudih_i)
+ gloc(itori-3,icg)=gloc(itori-3,icg)-wdihc*gauder_i/gaudih_i
+ if (energy_dec) &
+ write (iout,'(2i5,f8.3,f8.5,2(f8.5,2f8.3),f10.5)') &
+ i,itori,phii*rad2deg,vpsipred(1,i),vpsipred(2,i),&
+ phibound(1,i)*rad2deg,sdihed(1,i)*rad2deg,vpsipred(3,i),&
+ phibound(2,i)*rad2deg,sdihed(2,i)*rad2deg,&
+ -wdihc*dlog(gaudih_i)
+ enddo
+ else
+
do i=idihconstr_start,idihconstr_end
itori=idih_constr(i)
phii=phi(itori)
else
difi=0.0
endif
-!d write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
-!d & rad2deg*phi0(i), rad2deg*drange(i),
-!d & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
enddo
-!d write (iout,*) 'edihcnstr',edihcnstr
+
+ endif
+
return
- end subroutine etor
+
+ end subroutine etor_constr
!-----------------------------------------------------------------------------
subroutine etor_d(etors_d)
! 6/23/01 Compute double torsional energy
return
end subroutine etor_d
#endif
+
+ subroutine ebend_kcc(etheta)
+ logical lprn
+ double precision thybt1(maxang_kcc),etheta
+ integer :: i,iti,j,ihelp
+ real (kind=8) :: sinthet,costhet,sumth1thyb,gradthybt1
+!C Set lprn=.true. for debugging
+ lprn=energy_dec
+!c lprn=.true.
+!C print *,"wchodze kcc"
+ if (lprn) write (iout,*) "ebend_kcc tor_mode",tor_mode
+ etheta=0.0D0
+ do i=ithet_start,ithet_end
+!c print *,i,itype(i-1),itype(i),itype(i-2)
+ if ((itype(i-1,1).eq.ntyp1).or.itype(i-2,1).eq.ntyp1 &
+ .or.itype(i,1).eq.ntyp1) cycle
+ iti=iabs(itortyp(itype(i-1,1)))
+ sinthet=dsin(theta(i))
+ costhet=dcos(theta(i))
+ do j=1,nbend_kcc_Tb(iti)
+ thybt1(j)=v1bend_chyb(j,iti)
+ enddo
+ sumth1thyb=v1bend_chyb(0,iti)+ &
+ tschebyshev(1,nbend_kcc_Tb(iti),thybt1(1),costhet)
+ if (lprn) write (iout,*) i-1,itype(i-1,1),iti,theta(i)*rad2deg,&
+ sumth1thyb
+ ihelp=nbend_kcc_Tb(iti)-1
+ gradthybt1=gradtschebyshev(0,ihelp,thybt1(1),costhet)
+ etheta=etheta+sumth1thyb
+!C print *,sumth1thyb,gradthybt1,sinthet*(-0.5d0)
+ gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)-wang*gradthybt1*sinthet
+ enddo
+ return
+ end subroutine ebend_kcc
+!c------------
+!c-------------------------------------------------------------------------------------
+ subroutine etheta_constr(ethetacnstr)
+ real (kind=8) :: ethetacnstr,thetiii,difi
+ integer :: i,itheta
+ ethetacnstr=0.0d0
+!C print *,ithetaconstr_start,ithetaconstr_end,"TU"
+ do i=ithetaconstr_start,ithetaconstr_end
+ itheta=itheta_constr(i)
+ thetiii=theta(itheta)
+ difi=pinorm(thetiii-theta_constr0(i))
+ if (difi.gt.theta_drange(i)) then
+ difi=difi-theta_drange(i)
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg) &
+ +for_thet_constr(i)*difi**3
+ else if (difi.lt.-drange(i)) then
+ difi=difi+drange(i)
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg) &
+ +for_thet_constr(i)*difi**3
+ else
+ difi=0.0
+ endif
+ if (energy_dec) then
+ write (iout,'(a6,2i5,4f8.3,2e14.5)') "ethetc",&
+ i,itheta,rad2deg*thetiii,&
+ rad2deg*theta_constr0(i), rad2deg*theta_drange(i),&
+ rad2deg*difi,0.25d0*for_thet_constr(i)*difi**4,&
+ gloc(itheta+nphi-2,icg)
+ endif
+ enddo
+ return
+ end subroutine etheta_constr
+
!-----------------------------------------------------------------------------
subroutine eback_sc_corr(esccor)
! 7/21/2007 Correlations between the backbone-local and side-chain-local
iti1 = itortyp(itype(i+1,1))
if (j.lt.nres-1) then
- itj1 = itortyp(itype(j+1,1))
+ itj1 = itype2loc(itype(j+1,1))
else
- itj1=ntortyp+1
+ itj1=nloctyp
endif
do iii=1,2
dipi(iii,1)=Ub2(iii,i)
!
! Calculate the virtual-bond-angle energy.
!
- call ebend(ebe,ethetacnstr)
-!
! Calculate the SC local energy.
!
call vec_and_deriv
call esc(escloc)
!
+ if (wang.gt.0d0) then
+ if (tor_mode.eq.0) then
+ call ebend(ebe)
+ else
+!C ebend kcc is Kubo cumulant clustered rigorous attemp to derive the
+!C energy function
+ call ebend_kcc(ebe)
+ endif
+ else
+ ebe=0.0d0
+ endif
+ ethetacnstr=0.0d0
+ if (with_theta_constr) call etheta_constr(ethetacnstr)
+
+! write(iout,*) "in etotal afer ebe",ipot
+
+! print *,"Processor",myrank," computed UB"
+!
+! Calculate the SC local energy.
+!
+ call esc(escloc)
+!elwrite(iout,*) "in etotal afer esc",ipot
+! print *,"Processor",myrank," computed USC"
+!
+! Calculate the virtual-bond torsional energy.
+!
+!d print *,'nterm=',nterm
+! if (wtor.gt.0) then
+! call etor(etors,edihcnstr)
+! else
+! etors=0
+! edihcnstr=0
+! endif
+ if (wtor.gt.0.0d0) then
+ if (tor_mode.eq.0) then
+ call etor(etors)
+ else
+!C etor kcc is Kubo cumulant clustered rigorous attemp to derive the
+!C energy function
+ call etor_kcc(etors)
+ endif
+ else
+ etors=0.0d0
+ endif
+ edihcnstr=0.0d0
+ if (ndih_constr.gt.0) call etor_constr(edihcnstr)
+
! Calculate the virtual-bond torsional energy.
!
- call etor(etors,edihcnstr)
!
! 6/23/01 Calculate double-torsional energy
!
+ if ((wtor_d.gt.0.0d0).and.(tor_mode.eq.0)) then
call etor_d(etors_d)
+ endif
!
! 21/5/07 Calculate local sicdechain correlation energy
!
allocate(Ug2DtEUgder(2,2,2,nres))
allocate(DtUg2EUgder(2,2,2,nres))
!(2,2,2,maxres)
+ allocate(b1(2,nres)) !(2,-maxtor:maxtor)
+ allocate(b2(2,nres)) !(2,-maxtor:maxtor)
+ allocate(b1tilde(2,nres)) !(2,-maxtor:maxtor)
+ allocate(b2tilde(2,nres)) !(2,-maxtor:maxtor)
+
+ allocate(ctilde(2,2,nres))
+ allocate(dtilde(2,2,nres)) !(2,2,-maxtor:maxtor)
+ allocate(gtb1(2,nres))
+ allocate(gtb2(2,nres))
+ allocate(cc(2,2,nres))
+ allocate(dd(2,2,nres))
+ allocate(ee(2,2,nres))
+ allocate(gtcc(2,2,nres))
+ allocate(gtdd(2,2,nres))
+ allocate(gtee(2,2,nres))
+ allocate(gUb2(2,nres))
+ allocate(gteUg(2,2,nres))
+
! common /rotat_old/
allocate(costab(nres))
allocate(sintab(nres))
dPOLdOM2 = 0.0d0
RETURN
END SUBROUTINE elgrad_init
+
+ double precision function tschebyshev(m,n,x,y)
+ implicit none
+ integer i,m,n
+ double precision x(n),y,yy(0:maxvar),aux
+!c Tschebyshev polynomial. Note that the first term is omitted
+!c m=0: the constant term is included
+!c m=1: the constant term is not included
+ yy(0)=1.0d0
+ yy(1)=y
+ do i=2,n
+ yy(i)=2*yy(1)*yy(i-1)-yy(i-2)
+ enddo
+ aux=0.0d0
+ do i=m,n
+ aux=aux+x(i)*yy(i)
+ enddo
+ tschebyshev=aux
+ return
+ end function tschebyshev
+!C--------------------------------------------------------------------------
+ double precision function gradtschebyshev(m,n,x,y)
+ implicit none
+ integer i,m,n
+ double precision x(n+1),y,yy(0:maxvar),aux
+!c Tschebyshev polynomial. Note that the first term is omitted
+!c m=0: the constant term is included
+!c m=1: the constant term is not included
+ yy(0)=1.0d0
+ yy(1)=2.0d0*y
+ do i=2,n
+ yy(i)=2*y*yy(i-1)-yy(i-2)
+ enddo
+ aux=0.0d0
+ do i=m,n
+ aux=aux+x(i+1)*yy(i)*(i+1)
+!C print *, x(i+1),yy(i),i
+ enddo
+ gradtschebyshev=aux
+ return
+ end function gradtschebyshev
+
+
+
+
+
end module energy
real(kind=8),dimension(3,maxres2+2) :: c_alloc
real(kind=8),dimension(3,0:maxres2) :: dc_alloc
+ real(kind=8),dimension(:,:), allocatable :: secprob
integer,dimension(maxres) :: itype_alloc
integer :: iti,nsi,maxsi,itrial,itmp
- real(kind=8) :: wlong,scalscp,co,ssscale
+ real(kind=8) :: wlong,scalscp,co,ssscale,phihel,phibet,sigmahel,&
+ sigmabet,sumv
allocate(weights(n_ene))
!-----------------------------
allocate(c(3,2*maxres+2)) !(3,maxres2+2) maxres2=2*maxres
enddo
read (inp,*) ndih_constr
if (ndih_constr.gt.0) then
+ raw_psipred=.false.
allocate(idih_constr(ndih_constr),idih_nconstr(ndih_constr)) !(maxdih_constr)
allocate(phi0(ndih_constr),drange(ndih_constr)) !(maxdih_constr)
allocate(ftors(ndih_constr)) !(maxdih_constr)
phibound(1,ii) = phi0(i)-drange(i)
phibound(2,ii) = phi0(i)+drange(i)
enddo
+ else if (ndih_constr.lt.0) then
+ raw_psipred=.true.
+ allocate(secprob(3,nres))
+ allocate(vpsipred(3,nres))
+ allocate(sdihed(2,nres))
+ call card_concat(weightcard,.true.)
+ call reada(weightcard,"PHIHEL",phihel,50.0D0)
+ call reada(weightcard,"PHIBET",phibet,180.0D0)
+ call reada(weightcard,"SIGMAHEL",sigmahel,30.0d0)
+ call reada(weightcard,"SIGMABET",sigmabet,40.0d0)
+ call reada(weightcard,"WDIHC",wdihc,0.591D0)
+ write (iout,*) "Weight of dihedral angle restraints",wdihc
+ read(inp,'(9x,3f7.3)') &
+ (secprob(1,i),secprob(2,i),secprob(3,i),i=nnt,nct)
+ write (iout,*) "The secprob array"
+ do i=nnt,nct
+ write (iout,'(i5,3f8.3)') i,(secprob(j,i),j=1,3)
+ enddo
+ ndih_constr=0
+ do i=nnt+3,nct
+ if (itype(i-3,1).ne.ntyp1 .and. itype(i-2,1).ne.ntyp1 &
+ .and. itype(i-1,1).ne.ntyp1 .and. itype(i,1).ne.ntyp1) then
+ ndih_constr=ndih_constr+1
+ idih_constr(ndih_constr)=i
+ sumv=0.0d0
+ do j=1,3
+ vpsipred(j,ndih_constr)=secprob(j,i-1)*secprob(j,i-2)
+ sumv=sumv+vpsipred(j,ndih_constr)
+ enddo
+ do j=1,3
+ vpsipred(j,ndih_constr)=vpsipred(j,ndih_constr)/sumv
+ enddo
+ phibound(1,ndih_constr)=phihel*deg2rad
+ phibound(2,ndih_constr)=phibet*deg2rad
+ sdihed(1,ndih_constr)=sigmahel*deg2rad
+ sdihed(2,ndih_constr)=sigmabet*deg2rad
+ endif
+ enddo
+
endif
if (with_theta_constr) then
!C with_theta_constr is keyword allowing for occurance of theta constrains
enddo
return
else
- call read_angles(inp,*36)
+ write(iout,*) "read angles from input"
+ call read_angles(inp,*36)
+ call chainbuild
+
endif
goto 37
36 write (iout,'(a)') 'Error reading angle file.'
character(len=1) :: t1,t2,t3
character(len=1) :: onelett(4) = (/"G","A","P","D"/)
character(len=1) :: toronelet(-2:2) = (/"p","a","G","A","P"/)
- logical :: lprint,LaTeX
+ logical :: lprint,LaTeX,SPLIT_FOURIERTOR
real(kind=8),dimension(3,3,maxlob) :: blower !(3,3,maxlob)
real(kind=8),dimension(13) :: buse
character(len=3) :: lancuch !,ucase
!el local variables
- integer :: m,n,l,i,j,k,iblock,lll,llll,ll,nlobi,mm
- integer :: maxinter,junk,kk,ii,ncatprotparm
+ integer :: m,n,l,i,j,k,iblock,lll,llll,ll,nlobi,mm,jj
+ integer :: maxinter,junk,kk,ii,ncatprotparm,nkcctyp
real(kind=8) :: v0ijsccor,v0ijsccor1,v0ijsccor2,v0ijsccor3,si,&
dwa16,rjunk,akl,v0ij,rri,epsij,rrij,sigeps,sigt1sq,&
sigt2sq,sigii1,sigii2,ratsig1,ratsig2,rsum_max,r_augm,&
res1,epsijlip,epspeptube,epssctube,sigmapeptube, &
sigmasctube
- integer :: ichir1,ichir2
+ integer :: ichir1,ichir2,ijunk
+ character*3 string
+
! real(kind=8),dimension(maxterm,-maxtor:maxtor,-maxtor:maxtor,2) :: v1_el,v2_el !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
!el allocate(v1_el(maxterm,-maxtor:maxtor,-maxtor:maxtor,2))
!el allocate(v2_el(maxterm,-maxtor:maxtor,-maxtor:maxtor,2))
! Read the parameters of Utheta determined from ab initio surfaces
! Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
!
+ IF (tor_mode.eq.0) THEN
read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,&
ntheterm3,nsingle,ndouble
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
enddo
call flush(iout)
endif
+ ELSE
+!C here will be the apropriate recalibrating for D-aminoacid
+ read (ithep,*,end=121,err=121) nthetyp
+ allocate(nbend_kcc_Tb(-nthetyp:nthetyp))
+ allocate(v1bend_chyb(0:36,-nthetyp:nthetyp))
+ do i=-nthetyp+1,nthetyp-1
+ read (ithep,*,end=121,err=121) nbend_kcc_Tb(i)
+ do j=0,nbend_kcc_Tb(i)
+ read (ithep,*,end=121,err=121) ijunk,v1bend_chyb(j,i)
+ enddo
+ enddo
+ if (lprint) then
+ write (iout,'(a)') &
+ "Parameters of the valence-only potentials"
+ do i=-nthetyp+1,nthetyp-1
+ write (iout,'(2a)') "Type ",toronelet(i)
+ do k=0,nbend_kcc_Tb(i)
+ write(iout,'(i5,f15.5)') k,v1bend_chyb(k,i)
+ enddo
+ enddo
+ endif
+ ENDIF ! TOR_MODE
+
write (2,*) "Start reading THETA_PDB",ithep_pdb
do i=1,ntyp
! write (2,*) 'i=',i
#endif
close(irotam)
+
+!C
+!C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
+!C interaction energy of the Gly, Ala, and Pro prototypes.
+!C
+ read (ifourier,*) nloctyp
+ SPLIT_FOURIERTOR = nloctyp.lt.0
+ nloctyp = iabs(nloctyp)
+!C allocate(b1(2,nres)) !(2,-maxtor:maxtor)
+!C allocate(b2(2,nres)) !(2,-maxtor:maxtor)
+!C allocate(b1tilde(2,nres)) !(2,-maxtor:maxtor)
+!C allocate(ctilde(2,2,nres))
+!C allocate(dtilde(2,2,nres)) !(2,2,-maxtor:maxtor)
+!C allocate(gtb1(2,nres))
+!C allocate(gtb2(2,nres))
+!C allocate(cc(2,2,nres))
+!C allocate(dd(2,2,nres))
+!C allocate(ee(2,2,nres))
+!C allocate(gtcc(2,2,nres))
+!C allocate(gtdd(2,2,nres))
+!C allocate(gtee(2,2,nres))
+
+#ifdef NEWCORR
+ allocate(itype2loc(-ntyp1:ntyp1))
+ allocate(iloctyp(-nloctyp:nloctyp))
+ allocate(bnew1(3,2,-nloctyp:nloctyp))
+ allocate(bnew2(3,2,-nloctyp:nloctyp))
+ allocate(ccnew(3,2,-nloctyp:nloctyp))
+ allocate(ddnew(3,2,-nloctyp:nloctyp))
+ allocate(e0new(3,-nloctyp:nloctyp))
+ allocate(eenew(2,2,2,-nloctyp:nloctyp))
+ allocate(bnew1tor(3,2,-nloctyp:nloctyp))
+ allocate(bnew2tor(3,2,-nloctyp:nloctyp))
+ allocate(ccnewtor(3,2,-nloctyp:nloctyp))
+ allocate(ddnewtor(3,2,-nloctyp:nloctyp))
+ allocate(e0newtor(3,-nloctyp:nloctyp))
+ allocate(eenewtor(2,2,2,-nloctyp:nloctyp))
+
+ read (ifourier,*,end=115,err=115) (itype2loc(i),i=1,ntyp)
+ read (ifourier,*,end=115,err=115) (iloctyp(i),i=0,nloctyp-1)
+ itype2loc(ntyp1)=nloctyp
+ iloctyp(nloctyp)=ntyp1
+ do i=1,ntyp1
+ itype2loc(-i)=-itype2loc(i)
+ enddo
+#else
+ iloctyp(0)=10
+ iloctyp(1)=9
+ iloctyp(2)=20
+ iloctyp(3)=ntyp1
+#endif
+ do i=1,nloctyp
+ iloctyp(-i)=-iloctyp(i)
+ enddo
+!c write (iout,*) "itype2loc",(itype2loc(i),i=1,ntyp1)
+!c write (iout,*) "nloctyp",nloctyp,
+!c & " iloctyp",(iloctyp(i),i=0,nloctyp)
+!c write (iout,*) "itype2loc",(itype2loc(i),i=1,ntyp1)
+!c write (iout,*) "nloctyp",nloctyp,
+!c & " iloctyp",(iloctyp(i),i=0,nloctyp)
+#ifdef NEWCORR
+ do i=0,nloctyp-1
+!c write (iout,*) "NEWCORR",i
+ read (ifourier,*,end=115,err=115)
+ do ii=1,3
+ do j=1,2
+ read (ifourier,*,end=115,err=115) bnew1(ii,j,i)
+ enddo
+ enddo
+!c write (iout,*) "NEWCORR BNEW1"
+!c write (iout,*) ((bnew1(ii,j,i),ii=1,3),j=1,2)
+ do ii=1,3
+ do j=1,2
+ read (ifourier,*,end=115,err=115) bnew2(ii,j,i)
+ enddo
+ enddo
+!c write (iout,*) "NEWCORR BNEW2"
+!c write (iout,*) ((bnew2(ii,j,i),ii=1,3),j=1,2)
+ do kk=1,3
+ read (ifourier,*,end=115,err=115) ccnew(kk,1,i)
+ read (ifourier,*,end=115,err=115) ccnew(kk,2,i)
+ enddo
+!c write (iout,*) "NEWCORR CCNEW"
+!c write (iout,*) ((ccnew(ii,j,i),ii=1,3),j=1,2)
+ do kk=1,3
+ read (ifourier,*,end=115,err=115) ddnew(kk,1,i)
+ read (ifourier,*,end=115,err=115) ddnew(kk,2,i)
+ enddo
+!c write (iout,*) "NEWCORR DDNEW"
+!c write (iout,*) ((ddnew(ii,j,i),ii=1,3),j=1,2)
+ do ii=1,2
+ do jj=1,2
+ do kk=1,2
+ read (ifourier,*,end=115,err=115) eenew(ii,jj,kk,i)
+ enddo
+ enddo
+ enddo
+!c write (iout,*) "NEWCORR EENEW1"
+!c write(iout,*)(((eenew(ii,jj,kk,i),kk=1,2),jj=1,2),ii=1,2)
+ do ii=1,3
+ read (ifourier,*,end=115,err=115) e0new(ii,i)
+ enddo
+!c write (iout,*) (e0new(ii,i),ii=1,3)
+ enddo
+!c write (iout,*) "NEWCORR EENEW"
+ do i=0,nloctyp-1
+ do ii=1,3
+ ccnew(ii,1,i)=ccnew(ii,1,i)/2
+ ccnew(ii,2,i)=ccnew(ii,2,i)/2
+ ddnew(ii,1,i)=ddnew(ii,1,i)/2
+ ddnew(ii,2,i)=ddnew(ii,2,i)/2
+ enddo
+ enddo
+ do i=1,nloctyp-1
+ do ii=1,3
+ bnew1(ii,1,-i)= bnew1(ii,1,i)
+ bnew1(ii,2,-i)=-bnew1(ii,2,i)
+ bnew2(ii,1,-i)= bnew2(ii,1,i)
+ bnew2(ii,2,-i)=-bnew2(ii,2,i)
+ enddo
+ do ii=1,3
+!c ccnew(ii,1,i)=ccnew(ii,1,i)/2
+!c ccnew(ii,2,i)=ccnew(ii,2,i)/2
+!c ddnew(ii,1,i)=ddnew(ii,1,i)/2
+!c ddnew(ii,2,i)=ddnew(ii,2,i)/2
+ ccnew(ii,1,-i)=ccnew(ii,1,i)
+ ccnew(ii,2,-i)=-ccnew(ii,2,i)
+ ddnew(ii,1,-i)=ddnew(ii,1,i)
+ ddnew(ii,2,-i)=-ddnew(ii,2,i)
+ enddo
+ e0new(1,-i)= e0new(1,i)
+ e0new(2,-i)=-e0new(2,i)
+ e0new(3,-i)=-e0new(3,i)
+ do kk=1,2
+ eenew(kk,1,1,-i)= eenew(kk,1,1,i)
+ eenew(kk,1,2,-i)=-eenew(kk,1,2,i)
+ eenew(kk,2,1,-i)=-eenew(kk,2,1,i)
+ eenew(kk,2,2,-i)= eenew(kk,2,2,i)
+ enddo
+ enddo
+ if (lprint) then
+ write (iout,'(a)') "Coefficients of the multibody terms"
+ do i=-nloctyp+1,nloctyp-1
+ write (iout,*) "Type: ",onelet(iloctyp(i))
+ write (iout,*) "Coefficients of the expansion of B1"
+ do j=1,2
+ write (iout,'(3hB1(,i1,1h),3f10.5)') j,(bnew1(k,j,i),k=1,3)
+ enddo
+ write (iout,*) "Coefficients of the expansion of B2"
+ do j=1,2
+ write (iout,'(3hB2(,i1,1h),3f10.5)') j,(bnew2(k,j,i),k=1,3)
+ enddo
+ write (iout,*) "Coefficients of the expansion of C"
+ write (iout,'(3hC11,3f10.5)') (ccnew(j,1,i),j=1,3)
+ write (iout,'(3hC12,3f10.5)') (ccnew(j,2,i),j=1,3)
+ write (iout,*) "Coefficients of the expansion of D"
+ write (iout,'(3hD11,3f10.5)') (ddnew(j,1,i),j=1,3)
+ write (iout,'(3hD12,3f10.5)') (ddnew(j,2,i),j=1,3)
+ write (iout,*) "Coefficients of the expansion of E"
+ write (iout,'(2hE0,3f10.5)') (e0new(j,i),j=1,3)
+ do j=1,2
+ do k=1,2
+ write (iout,'(1hE,2i1,2f10.5)') j,k,(eenew(l,j,k,i),l=1,2)
+ enddo
+ enddo
+ enddo
+ endif
+ IF (SPLIT_FOURIERTOR) THEN
+ do i=0,nloctyp-1
+!c write (iout,*) "NEWCORR TOR",i
+ read (ifourier,*,end=115,err=115)
+ do ii=1,3
+ do j=1,2
+ read (ifourier,*,end=115,err=115) bnew1tor(ii,j,i)
+ enddo
+ enddo
+!c write (iout,*) "NEWCORR BNEW1 TOR"
+!c write (iout,*) ((bnew1tor(ii,j,i),ii=1,3),j=1,2)
+ do ii=1,3
+ do j=1,2
+ read (ifourier,*,end=115,err=115) bnew2tor(ii,j,i)
+ enddo
+ enddo
+!c write (iout,*) "NEWCORR BNEW2 TOR"
+!c write (iout,*) ((bnew2tor(ii,j,i),ii=1,3),j=1,2)
+ do kk=1,3
+ read (ifourier,*,end=115,err=115) ccnewtor(kk,1,i)
+ read (ifourier,*,end=115,err=115) ccnewtor(kk,2,i)
+ enddo
+!c write (iout,*) "NEWCORR CCNEW TOR"
+!c write (iout,*) ((ccnew(ii,j,i),ii=1,3),j=1,2)
+ do kk=1,3
+ read (ifourier,*,end=115,err=115) ddnewtor(kk,1,i)
+ read (ifourier,*,end=115,err=115) ddnewtor(kk,2,i)
+ enddo
+!c write (iout,*) "NEWCORR DDNEW TOR"
+!c write (iout,*) ((ddnewtor(ii,j,i),ii=1,3),j=1,2)
+ do ii=1,2
+ do jj=1,2
+ do kk=1,2
+ read (ifourier,*,end=115,err=115) eenewtor(ii,jj,kk,i)
+ enddo
+ enddo
+ enddo
+!c write (iout,*) "NEWCORR EENEW1 TOR"
+!c write(iout,*)(((eenewtor(ii,jj,kk,i),kk=1,2),jj=1,2),ii=1,2)
+ do ii=1,3
+ read (ifourier,*,end=115,err=115) e0newtor(ii,i)
+ enddo
+!c write (iout,*) (e0newtor(ii,i),ii=1,3)
+ enddo
+!c write (iout,*) "NEWCORR EENEW TOR"
+ do i=0,nloctyp-1
+ do ii=1,3
+ ccnewtor(ii,1,i)=ccnewtor(ii,1,i)/2
+ ccnewtor(ii,2,i)=ccnewtor(ii,2,i)/2
+ ddnewtor(ii,1,i)=ddnewtor(ii,1,i)/2
+ ddnewtor(ii,2,i)=ddnewtor(ii,2,i)/2
+ enddo
+ enddo
+ do i=1,nloctyp-1
+ do ii=1,3
+ bnew1tor(ii,1,-i)= bnew1tor(ii,1,i)
+ bnew1tor(ii,2,-i)=-bnew1tor(ii,2,i)
+ bnew2tor(ii,1,-i)= bnew2tor(ii,1,i)
+ bnew2tor(ii,2,-i)=-bnew2tor(ii,2,i)
+ enddo
+ do ii=1,3
+ ccnewtor(ii,1,-i)=ccnewtor(ii,1,i)
+ ccnewtor(ii,2,-i)=-ccnewtor(ii,2,i)
+ ddnewtor(ii,1,-i)=ddnewtor(ii,1,i)
+ ddnewtor(ii,2,-i)=-ddnewtor(ii,2,i)
+ enddo
+ e0newtor(1,-i)= e0newtor(1,i)
+ e0newtor(2,-i)=-e0newtor(2,i)
+ e0newtor(3,-i)=-e0newtor(3,i)
+ do kk=1,2
+ eenewtor(kk,1,1,-i)= eenewtor(kk,1,1,i)
+ eenewtor(kk,1,2,-i)=-eenewtor(kk,1,2,i)
+ eenewtor(kk,2,1,-i)=-eenewtor(kk,2,1,i)
+ eenewtor(kk,2,2,-i)= eenewtor(kk,2,2,i)
+ enddo
+ enddo
+ if (lprint) then
+ write (iout,'(a)') &
+ "Single-body coefficients of the torsional potentials"
+ do i=-nloctyp+1,nloctyp-1
+ write (iout,*) "Type: ",onelet(iloctyp(i))
+ write (iout,*) "Coefficients of the expansion of B1tor"
+ do j=1,2
+ write (iout,'(3hB1(,i1,1h),3f10.5)') &
+ j,(bnew1tor(k,j,i),k=1,3)
+ enddo
+ write (iout,*) "Coefficients of the expansion of B2tor"
+ do j=1,2
+ write (iout,'(3hB2(,i1,1h),3f10.5)') &
+ j,(bnew2tor(k,j,i),k=1,3)
+ enddo
+ write (iout,*) "Coefficients of the expansion of Ctor"
+ write (iout,'(3hC11,3f10.5)') (ccnewtor(j,1,i),j=1,3)
+ write (iout,'(3hC12,3f10.5)') (ccnewtor(j,2,i),j=1,3)
+ write (iout,*) "Coefficients of the expansion of Dtor"
+ write (iout,'(3hD11,3f10.5)') (ddnewtor(j,1,i),j=1,3)
+ write (iout,'(3hD12,3f10.5)') (ddnewtor(j,2,i),j=1,3)
+ write (iout,*) "Coefficients of the expansion of Etor"
+ write (iout,'(2hE0,3f10.5)') (e0newtor(j,i),j=1,3)
+ do j=1,2
+ do k=1,2
+ write (iout,'(1hE,2i1,2f10.5)') &
+ j,k,(eenewtor(l,j,k,i),l=1,2)
+ enddo
+ enddo
+ enddo
+ endif
+ ELSE
+ do i=-nloctyp+1,nloctyp-1
+ do ii=1,3
+ do j=1,2
+ bnew1tor(ii,j,i)=bnew1(ii,j,i)
+ enddo
+ enddo
+ do ii=1,3
+ do j=1,2
+ bnew2tor(ii,j,i)=bnew2(ii,j,i)
+ enddo
+ enddo
+ do ii=1,3
+ ccnewtor(ii,1,i)=ccnew(ii,1,i)
+ ccnewtor(ii,2,i)=ccnew(ii,2,i)
+ ddnewtor(ii,1,i)=ddnew(ii,1,i)
+ ddnewtor(ii,2,i)=ddnew(ii,2,i)
+ enddo
+ enddo
+ ENDIF !SPLIT_FOURIER_TOR
+#else
+ allocate(ccold(2,2,-nloctyp-1:nloctyp+1))
+ allocate(ddold(2,2,-nloctyp-1:nloctyp+1))
+ allocate(eeold(2,2,-nloctyp-1:nloctyp+1))
+
+ if (lprint) &
+ write (iout,*) "Coefficients of the expansion of Eloc(l1,l2)"
+ do i=0,nloctyp-1
+ read (ifourier,*,end=115,err=115)
+ read (ifourier,*,end=115,err=115) (b(ii,i),ii=1,13)
+ if (lprint) then
+ write (iout,*) 'Type ',onelet(iloctyp(i))
+ write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
+ endif
+ if (i.gt.0) then
+ b(2,-i)= b(2,i)
+ b(3,-i)= b(3,i)
+ b(4,-i)=-b(4,i)
+ b(5,-i)=-b(5,i)
+ endif
+c B1(1,i) = b(3)
+c B1(2,i) = b(5)
+c B1(1,-i) = b(3)
+c B1(2,-i) = -b(5)
+c b1(1,i)=0.0d0
+c b1(2,i)=0.0d0
+c B1tilde(1,i) = b(3)
+c B1tilde(2,i) =-b(5)
+c B1tilde(1,-i) =-b(3)
+c B1tilde(2,-i) =b(5)
+c b1tilde(1,i)=0.0d0
+c b1tilde(2,i)=0.0d0
+c B2(1,i) = b(2)
+c B2(2,i) = b(4)
+c B2(1,-i) =b(2)
+c B2(2,-i) =-b(4)
+cc B1tilde(1,i) = b(3,i)
+cc B1tilde(2,i) =-b(5,i)
+C B1tilde(1,-i) =-b(3,i)
+C B1tilde(2,-i) =b(5,i)
+cc b1tilde(1,i)=0.0d0
+cc b1tilde(2,i)=0.0d0
+cc B2(1,i) = b(2,i)
+cc B2(2,i) = b(4,i)
+C B2(1,-i) =b(2,i)
+C B2(2,-i) =-b(4,i)
+
+c b2(1,i)=0.0d0
+c b2(2,i)=0.0d0
+ CCold(1,1,i)= b(7,i)
+ CCold(2,2,i)=-b(7,i)
+ CCold(2,1,i)= b(9,i)
+ CCold(1,2,i)= b(9,i)
+ CCold(1,1,-i)= b(7,i)
+ CCold(2,2,-i)=-b(7,i)
+ CCold(2,1,-i)=-b(9,i)
+ CCold(1,2,-i)=-b(9,i)
+c CC(1,1,i)=0.0d0
+c CC(2,2,i)=0.0d0
+c CC(2,1,i)=0.0d0
+c CC(1,2,i)=0.0d0
+c Ctilde(1,1,i)= CCold(1,1,i)
+c Ctilde(1,2,i)= CCold(1,2,i)
+c Ctilde(2,1,i)=-CCold(2,1,i)
+c Ctilde(2,2,i)=-CCold(2,2,i)
+c CC(1,1,i)=0.0d0
+c CC(2,2,i)=0.0d0
+c CC(2,1,i)=0.0d0
+c CC(1,2,i)=0.0d0
+c Ctilde(1,1,i)= CCold(1,1,i)
+c Ctilde(1,2,i)= CCold(1,2,i)
+c Ctilde(2,1,i)=-CCold(2,1,i)
+c Ctilde(2,2,i)=-CCold(2,2,i)
+
+c Ctilde(1,1,i)=0.0d0
+c Ctilde(1,2,i)=0.0d0
+c Ctilde(2,1,i)=0.0d0
+c Ctilde(2,2,i)=0.0d0
+ DDold(1,1,i)= b(6,i)
+ DDold(2,2,i)=-b(6,i)
+ DDold(2,1,i)= b(8,i)
+ DDold(1,2,i)= b(8,i)
+ DDold(1,1,-i)= b(6,i)
+ DDold(2,2,-i)=-b(6,i)
+ DDold(2,1,-i)=-b(8,i)
+ DDold(1,2,-i)=-b(8,i)
+c DD(1,1,i)=0.0d0
+c DD(2,2,i)=0.0d0
+c DD(2,1,i)=0.0d0
+c DD(1,2,i)=0.0d0
+c Dtilde(1,1,i)= DD(1,1,i)
+c Dtilde(1,2,i)= DD(1,2,i)
+c Dtilde(2,1,i)=-DD(2,1,i)
+c Dtilde(2,2,i)=-DD(2,2,i)
+
+c Dtilde(1,1,i)=0.0d0
+c Dtilde(1,2,i)=0.0d0
+c Dtilde(2,1,i)=0.0d0
+c Dtilde(2,2,i)=0.0d0
+ EEold(1,1,i)= b(10,i)+b(11,i)
+ EEold(2,2,i)=-b(10,i)+b(11,i)
+ EEold(2,1,i)= b(12,i)-b(13,i)
+ EEold(1,2,i)= b(12,i)+b(13,i)
+ EEold(1,1,-i)= b(10,i)+b(11,i)
+ EEold(2,2,-i)=-b(10,i)+b(11,i)
+ EEold(2,1,-i)=-b(12,i)+b(13,i)
+ EEold(1,2,-i)=-b(12,i)-b(13,i)
+ write(iout,*) "TU DOCHODZE"
+ print *,"JESTEM"
+c ee(1,1,i)=1.0d0
+c ee(2,2,i)=1.0d0
+c ee(2,1,i)=0.0d0
+c ee(1,2,i)=0.0d0
+c ee(2,1,i)=ee(1,2,i)
+ enddo
+ if (lprint) then
+ write (iout,*)
+ write (iout,*) &
+ "Coefficients of the cumulants (independent of valence angles)"
+ do i=-nloctyp+1,nloctyp-1
+ write (iout,*) 'Type ',onelet(iloctyp(i))
+ write (iout,*) 'B1'
+ write(iout,'(2f10.5)') B(3,i),B(5,i)
+ write (iout,*) 'B2'
+ write(iout,'(2f10.5)') B(2,i),B(4,i)
+ write (iout,*) 'CC'
+ do j=1,2
+ write (iout,'(2f10.5)') CCold(j,1,i),CCold(j,2,i)
+ enddo
+ write(iout,*) 'DD'
+ do j=1,2
+ write (iout,'(2f10.5)') DDold(j,1,i),DDold(j,2,i)
+ enddo
+ write(iout,*) 'EE'
+ do j=1,2
+ write (iout,'(2f10.5)') EEold(j,1,i),EEold(j,2,i)
+ enddo
+ enddo
+ endif
+#endif
+
+
#ifdef CRYST_TOR
!
! Read torsional parameters in old format
!
! Read torsional parameters
!
+ IF (TOR_MODE.eq.0) THEN
allocate(itortyp(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
read (itorp,*,end=113,err=113) ntortyp
!el from energy module---------
enddo
enddo
endif
+ ELSE IF (TOR_MODE.eq.1) THEN
+
+!C read valence-torsional parameters
+ read (itorp,*,end=121,err=121) ntortyp
+ nkcctyp=ntortyp
+ write (iout,*) "Valence-torsional parameters read in ntortyp",&
+ ntortyp
+ read (itorp,*,end=121,err=121) (itortyp(i),i=1,ntyp)
+ write (iout,*) "itortyp_kcc",(itortyp(i),i=1,ntyp)
+#ifndef NEWCORR
+ do i=1,ntyp1
+ itype2loc(i)=itortyp(i)
+ enddo
+#endif
+ do i=-ntyp,-1
+ itortyp(i)=-itortyp(-i)
+ enddo
+ do i=-ntortyp+1,ntortyp-1
+ do j=-ntortyp+1,ntortyp-1
+!C first we read the cos and sin gamma parameters
+ read (itorp,'(13x,a)',end=121,err=121) string
+ write (iout,*) i,j,string
+ read (itorp,*,end=121,err=121) &
+ nterm_kcc(j,i),nterm_kcc_Tb(j,i)
+!C read (itorkcc,*,end=121,err=121) nterm_kcc_Tb(j,i)
+ do k=1,nterm_kcc(j,i)
+ do l=1,nterm_kcc_Tb(j,i)
+ do ll=1,nterm_kcc_Tb(j,i)
+ read (itorp,*,end=121,err=121) ii,jj,kk, &
+ v1_kcc(ll,l,k,j,i),v2_kcc(ll,l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ ELSE
+#ifdef NEWCORR
+!c AL 4/8/16: Calculate coefficients from one-body parameters
+ ntortyp=nloctyp
+ allocate(itortyp(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
+ allocate(nterm_kcc(-ntyp1:ntyp1,-ntyp1:ntyp1))
+ allocate(nterm_kcc_Tb(-ntyp1:ntyp1,-ntyp1:ntyp1))
+ allocate(v1_kcc(6,6,6,-ntyp1:ntyp1,-ntyp1:ntyp1))
+ allocate(v2_kcc(6,6,6,-ntyp1:ntyp1,-ntyp1:ntyp1))
+
+ do i=-ntyp1,ntyp1
+ print *,i,itortyp(i)
+ itortyp(i)=itype2loc(i)
+ enddo
+ write (iout,*) &
+ "Val-tor parameters calculated from cumulant coefficients ntortyp"&
+ ,ntortyp
+ do i=-ntortyp+1,ntortyp-1
+ do j=-ntortyp+1,ntortyp-1
+ nterm_kcc(j,i)=2
+ nterm_kcc_Tb(j,i)=3
+ do k=1,nterm_kcc_Tb(j,i)
+ do l=1,nterm_kcc_Tb(j,i)
+ v1_kcc(k,l,1,i,j)=bnew1tor(k,1,i)*bnew2tor(l,1,j)&
+ +bnew1tor(k,2,i)*bnew2tor(l,2,j)
+ v2_kcc(k,l,1,i,j)=bnew1tor(k,1,i)*bnew2tor(l,2,j)&
+ +bnew1tor(k,2,i)*bnew2tor(l,1,j)
+ enddo
+ enddo
+ do k=1,nterm_kcc_Tb(j,i)
+ do l=1,nterm_kcc_Tb(j,i)
+#ifdef CORRCD
+ v1_kcc(k,l,2,i,j)=-(ccnewtor(k,1,i)*ddnewtor(l,1,j) &
+ -ccnewtor(k,2,i)*ddnewtor(l,2,j))
+ v2_kcc(k,l,2,i,j)=-(ccnewtor(k,2,i)*ddnewtor(l,1,j) &
+ +ccnewtor(k,1,i)*ddnewtor(l,2,j))
+#else
+ v1_kcc(k,l,2,i,j)=-0.25*(ccnewtor(k,1,i)*ddnewtor(l,1,j) &
+ -ccnewtor(k,2,i)*ddnewtor(l,2,j))
+ v2_kcc(k,l,2,i,j)=-0.25*(ccnewtor(k,2,i)*ddnewtor(l,1,j) &
+ +ccnewtor(k,1,i)*ddnewtor(l,2,j))
+#endif
+ enddo
+ enddo
+!c f(theta,gamma)=-(b21(theta)*b11(theta)+b12(theta)*b22(theta))*cos(gamma)-(b22(theta)*b11(theta)+b21(theta)*b12(theta))*sin(gamma)+(c11(theta)*d11(theta)-c12(theta)*d12(theta))*cos(2*gamma)+(c12(theta)*d11(theta)+c11(theta)*d12(theta))*sin(2*gamma)
+ enddo
+ enddo
+#else
+ write (iout,*) "TOR_MODE>1 only with NEWCORR"
+ stop
+#endif
+ ENDIF ! TOR_MODE
+
+ if (tor_mode.gt.0 .and. lprint) then
+!c Print valence-torsional parameters
+ write (iout,'(a)') &
+ "Parameters of the valence-torsional potentials"
+ do i=-ntortyp+1,ntortyp-1
+ do j=-ntortyp+1,ntortyp-1
+ write (iout,'(3a)') "Type ",toronelet(i),toronelet(j)
+ write (iout,'(3a5,2a15)') "itor","ival","jval","v_kcc","v2_kcc"
+ do k=1,nterm_kcc(j,i)
+ do l=1,nterm_kcc_Tb(j,i)
+ do ll=1,nterm_kcc_Tb(j,i)
+ write (iout,'(3i5,2f15.4)')&
+ k,l-1,ll-1,v1_kcc(ll,l,k,j,i),v2_kcc(ll,l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ endif
#endif
allocate(itortyp_nucl(ntyp1_molec(2))) !(-ntyp1:ntyp1)
read (itorp_nucl,*,end=113,err=113) ntortyp_nucl
! 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
! interaction energy of the Gly, Ala, and Pro prototypes.
!
-
- if (lprint) then
- write (iout,*)
- write (iout,*) "Coefficients of the cumulants"
- endif
- read (ifourier,*) nloctyp
-!write(iout,*) "nloctyp",nloctyp
-!el from module energy-------
- allocate(b1(2,-nloctyp-1:nloctyp+1)) !(2,-maxtor:maxtor)
- allocate(b2(2,-nloctyp-1:nloctyp+1)) !(2,-maxtor:maxtor)
- allocate(b1tilde(2,-nloctyp+1:nloctyp+1)) !(2,-maxtor:maxtor)
- allocate(cc(2,2,-nloctyp-1:nloctyp+1))
- allocate(dd(2,2,-nloctyp-1:nloctyp+1))
- allocate(ee(2,2,-nloctyp-1:nloctyp+1))
- allocate(ctilde(2,2,-nloctyp-1:nloctyp+1))
- allocate(dtilde(2,2,-nloctyp-1:nloctyp+1)) !(2,2,-maxtor:maxtor)
-! el
- b1(1,:)=0.0d0
- b1(2,:)=0.0d0
-!--------------------------------
-
- do i=0,nloctyp-1
- read (ifourier,*,end=115,err=115)
- read (ifourier,*,end=115,err=115) (buse(ii),ii=1,13)
- if (lprint) then
- write (iout,*) 'Type',i
- write (iout,'(a,i2,a,f10.5)') ('buse(',ii,')=',buse(ii),ii=1,13)
- endif
- B1(1,i) = buse(3)
- B1(2,i) = buse(5)
- B1(1,-i) = buse(3)
- B1(2,-i) = -buse(5)
-! buse1(1,i)=0.0d0
-! buse1(2,i)=0.0d0
- B1tilde(1,i) = buse(3)
- B1tilde(2,i) =-buse(5)
- B1tilde(1,-i) =-buse(3)
- B1tilde(2,-i) =buse(5)
-! buse1tilde(1,i)=0.0d0
-! buse1tilde(2,i)=0.0d0
- B2(1,i) = buse(2)
- B2(2,i) = buse(4)
- B2(1,-i) =buse(2)
- B2(2,-i) =-buse(4)
-
-! buse2(1,i)=0.0d0
-! buse2(2,i)=0.0d0
- CC(1,1,i)= buse(7)
- CC(2,2,i)=-buse(7)
- CC(2,1,i)= buse(9)
- CC(1,2,i)= buse(9)
- CC(1,1,-i)= buse(7)
- CC(2,2,-i)=-buse(7)
- CC(2,1,-i)=-buse(9)
- CC(1,2,-i)=-buse(9)
-! CC(1,1,i)=0.0d0
-! CC(2,2,i)=0.0d0
-! CC(2,1,i)=0.0d0
-! CC(1,2,i)=0.0d0
- Ctilde(1,1,i)=buse(7)
- Ctilde(1,2,i)=buse(9)
- Ctilde(2,1,i)=-buse(9)
- Ctilde(2,2,i)=buse(7)
- Ctilde(1,1,-i)=buse(7)
- Ctilde(1,2,-i)=-buse(9)
- Ctilde(2,1,-i)=buse(9)
- Ctilde(2,2,-i)=buse(7)
-
-! Ctilde(1,1,i)=0.0d0
-! Ctilde(1,2,i)=0.0d0
-! Ctilde(2,1,i)=0.0d0
-! Ctilde(2,2,i)=0.0d0
- DD(1,1,i)= buse(6)
- DD(2,2,i)=-buse(6)
- DD(2,1,i)= buse(8)
- DD(1,2,i)= buse(8)
- DD(1,1,-i)= buse(6)
- DD(2,2,-i)=-buse(6)
- DD(2,1,-i)=-buse(8)
- DD(1,2,-i)=-buse(8)
-! DD(1,1,i)=0.0d0
-! DD(2,2,i)=0.0d0
-! DD(2,1,i)=0.0d0
-! DD(1,2,i)=0.0d0
- Dtilde(1,1,i)=buse(6)
- Dtilde(1,2,i)=buse(8)
- Dtilde(2,1,i)=-buse(8)
- Dtilde(2,2,i)=buse(6)
- Dtilde(1,1,-i)=buse(6)
- Dtilde(1,2,-i)=-buse(8)
- Dtilde(2,1,-i)=buse(8)
- Dtilde(2,2,-i)=buse(6)
-
-! Dtilde(1,1,i)=0.0d0
-! Dtilde(1,2,i)=0.0d0
-! Dtilde(2,1,i)=0.0d0
-! Dtilde(2,2,i)=0.0d0
- EE(1,1,i)= buse(10)+buse(11)
- EE(2,2,i)=-buse(10)+buse(11)
- EE(2,1,i)= buse(12)-buse(13)
- EE(1,2,i)= buse(12)+buse(13)
- EE(1,1,-i)= buse(10)+buse(11)
- EE(2,2,-i)=-buse(10)+buse(11)
- EE(2,1,-i)=-buse(12)+buse(13)
- EE(1,2,-i)=-buse(12)-buse(13)
-
-! ee(1,1,i)=1.0d0
-! ee(2,2,i)=1.0d0
-! ee(2,1,i)=0.0d0
-! ee(1,2,i)=0.0d0
-! ee(2,1,i)=ee(1,2,i)
- enddo
- if (lprint) then
- do i=1,nloctyp
- write (iout,*) 'Type',i
- write (iout,*) 'B1'
- write(iout,*) B1(1,i),B1(2,i)
- write (iout,*) 'B2'
- write(iout,*) B2(1,i),B2(2,i)
- write (iout,*) 'CC'
- do j=1,2
- write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
- enddo
- write(iout,*) 'DD'
- do j=1,2
- write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
- enddo
- write(iout,*) 'EE'
- do j=1,2
- write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
- enddo
- enddo
- endif
!
! Read electrostatic-interaction parameters
!
118 write (iout,*) "Error reading SCp interaction parameters."
goto 999
119 write (iout,*) "Error reading SCCOR parameters"
+ go to 999
+ 121 write (iout,*) "Error in Czybyshev parameters"
999 continue
#ifdef MPI
call MPI_Finalize(Ierror)
call readi(controlcard,'SHIELD',shield_mode,0)
!C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
write(iout,*) "shield_mode",shield_mode
+ call readi(controlcard,'TORMODE',tor_mode,0)
+!C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+ write(iout,*) "torsional and valence angle mode",tor_mode
+
!C Varibles set size of box
with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
protein=index(controlcard,"PROTEIN").gt.0
! Read force field parameters and job setup data
call readrtns
call flush(iout)
+ write (iout,*) "After readrtns"
+ call cartprint
!
if (me.eq.king .or. .not. out1file) then
write (iout,'(2a/)') &
projects / unres4.git / commitdiff