1. Added new files to PARAM

2. Changes in COMMON.SCCOR

diff --git a/PARAM/pot_tor_G631_DIL_ext.parm b/PARAM/pot_tor_G631_DIL_ext.parm
new file mode 100644 (file)
index 0000000..54577a7
--- /dev/null
+++ b/PARAM/pot_tor_G631_DIL_ext.parm
@@ -0,0 +1,212 @@
+3  *** Parameters derived by integrating MP2/6-31G** local energy surfaces ***
+1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 1 1 0
+6 0 ** Gly-D-Pro-reg
+     1                   -1.02141E+00      -1.21787E+00
+     2                    2.66194E-03       1.01052E-02
+     3                    1.41880E-02      -1.29145E-02
+     4                   -5.54912E-02      -1.54449E-02
+     5                    2.72669E-02       4.68748E-02
+     6                    7.92569E-03      -3.12502E-02
+6 0 ** Gly-D-Ala-reg
+     1                    9.97046E-02       2.66476E-01
+     2                   -1.69687E-02      -4.91316E-02
+     3                    2.50219E-01      -6.24989E-02
+     4                   -1.52445E-01      -1.24202E-01
+     5                   -9.21242E-03      -9.52846E-04
+     6                    6.34622E-03      -4.58307E-03
+6 0 ** Gly-Gly-reg
+     1                    5.82776E-02       8.29421E-03
+     2                    1.17968E-02      -6.32277E-03
+     3                    3.64005E-01       1.64751E-02
+     4                   -1.43911E-01       5.05281E-04
+     5                   -5.30277E-02      -7.79971E-04
+     6                    1.94629E-02       2.41670E-03
+6 0 ** Gly-L-Ala-reg
+     1                    5.77599E-02      -2.82304E-01
+     2                   -2.09639E-02       4.90595E-02
+     3                    2.50483E-01       6.50655E-02
+     4                   -1.48647E-01       1.30048E-01
+     5                   -5.22649E-03      -1.28325E-03
+     6                    6.35252E-03       5.08303E-03
+6 0 ** Gly-L-Pro-reg
+     1                   -1.01829E+00       1.21991E+00
+     2                   -4.01792E-03      -8.94259E-03
+     3                    1.87908E-02       5.17077E-03
+     4                   -5.12543E-02       2.52599E-02
+     5                    1.49226E-02      -4.89988E-02
+     6                    1.82458E-02       2.04167E-02
+6 0 ** L-Ala-D-Pro-reg
+     1                   -3.67336E+00       1.98471E+00
+     2                   -6.26727E-01      -8.14864E-02
+     3                    2.43704E-02      -1.02431E+00
+     4                    3.16312E-01       1.87132E-01
+     5                    2.66420E-01       1.43927E-01
+     6                   -2.65977E-01       5.94169E-02
+6 0 ** L-Ala-D-Ala-reg
+     1                   -7.75462E-01       4.16758E-01
+     2                    2.23510E-02       6.78839E-02
+     3                    2.54868E-01      -8.31567E-02
+     4                   -7.10523E-02      -1.74577E-01
+     5                    3.33282E-02       3.98392E-02
+     6                    1.56054E-04      -1.41661E-02
+6 0 ** L-Ala-Gly-reg
+     1                   -9.76097E-03       1.88109E-01
+     2                   -1.36284E-01       9.92319E-02
+     3                    3.47693E-01      -1.60254E-02
+     4                   -8.42223E-02      -1.02985E-01
+     5                    3.92826E-02      -5.47651E-02
+     6                   -3.83473E-02      -1.30001E-02
+6 0 ** L-Ala-L-Ala-reg
+     1                    9.50994E-01       6.90587E-02
+     2                    1.58320E-01       1.90589E-02
+     3                    2.46886E-01       7.70903E-02
+     4                   -1.29593E-01      -1.47222E-02
+     5                   -8.62477E-03      -9.61802E-03
+     6                   -1.25931E-02      -2.91656E-03
+6 0 ** L-Ala-L-Pro-reg
+     1                    2.58989E+00       3.26816E+00
+     2                    6.06044E-01      -1.39461E-01
+     3                    8.98937E-01      -4.87358E-01
+     4                    3.52383E-01      -4.97235E-02
+     5                   -1.10668E-01      -2.92203E-01
+     6                    9.38381E-02      -2.66500E-01
+6 0 ** L-Pro-D-Pro-reg
+     1                   -3.40143E+00      -3.68917E+00
+     2                   -1.79356E+00       1.27378E+00
+     3                    1.52538E+00       1.51128E-01
+     4                   -1.16399E-01      -9.80625E-01
+     5                   -5.43709E-01       4.32254E-01
+     6                    3.39955E-01       1.28204E-01
+6 0 ** L-Pro-D-Ala-reg
+     1                   -7.91570E-01       1.00745E+00
+     2                    2.89816E-03      -1.42421E-01
+     3                    2.00092E-01      -1.46860E-01
+     4                    4.75906E-02       1.23842E-01
+     5                   -2.88990E-02      -2.23460E-02
+     6                    8.92327E-03      -2.80002E-02
+6 0 ** L-Pro-Gly-reg
+     1                    1.35119E-01       2.20125E-01
+     2                   -8.73225E-02       2.41431E-01
+     3                    2.39583E-01      -2.67706E-02
+     4                   -3.16666E-03      -3.10330E-02
+     5                    1.70093E-02       4.40414E-02
+     6                    2.96664E-02      -3.12498E-02
+6 0 ** L-Pro-L-Ala-reg
+     1                    1.16715E+00      -4.62972E-01
+     2                    1.24597E-02      -9.78932E-02
+     3                    2.45124E-01       7.06736E-02
+     4                    1.39492E-01      -8.17669E-02
+     5                    1.79985E-02      -5.08437E-02
+     6                    1.77828E-02      -5.16668E-03
+6 0 ** L-Pro-L-Pro-reg
+     1                    4.18257E+00      -2.68786E+00
+     2                    2.08368E+00      -5.31464E-01
+     3                    8.87399E-01      -1.16362E+00
+     4                    5.86771E-01      -7.55998E-01
+     5                    2.05355E-01      -6.41354E-01
+     6                    1.89130E-02      -3.44351E-01
+6 0 ** Gly-D-Pro-pir
+     1                   -9.88019E-01      -1.24293E+00
+     2                    1.06829E-03       1.15125E-02
+     3                    1.51330E-02      -1.27370E-02
+     4                   -5.26614E-02      -1.97750E-02
+     5                    1.90733E-02       4.80206E-02
+     6                    1.23388E-02      -2.84168E-02
+6 0 ** Gly-D-Ala-pir
+     1                   -1.19355E-01       3.21472E-01
+     2                   -3.40228E-02      -1.22702E-02
+     3                   -5.22500E-02      -4.87023E-02
+     4                   -4.89546E-02      -9.95207E-02
+     5                   -1.26543E-02      -3.90280E-03
+     6                    8.00385E-03      -7.66649E-03
+6 0 ** Gly-Gly-pir
+     1                   -2.72873E-01       1.92514E-02
+     2                    1.59482E-02      -1.54377E-03
+     3                    5.12966E-02       5.44649E-04
+     4                   -1.43233E-02       7.93858E-04
+     5                   -7.68502E-03       2.96807E-04
+     6                    4.13498E-03      -2.50017E-04
+6 0 ** Gly-L-Ala-pir
+     1                   -1.62300E-01      -3.00444E-01
+     2                   -3.27052E-02       1.25090E-02
+     3                   -5.16865E-02       4.65583E-02
+     4                   -4.21919E-02       1.01036E-01
+     5                   -1.25003E-02       1.63615E-03
+     6                    8.47480E-03       7.49981E-03
+6 0 ** Gly-L-Pro-pir
+     1                   -9.84436E-01       1.24474E+00
+     2                   -5.89634E-03      -9.85506E-03
+     3                    1.96052E-02       4.36965E-03
+     4                   -4.77928E-02       2.99507E-02
+     5                    5.92052E-03      -4.98289E-02
+     6                    2.29989E-02       1.65834E-02
+6 0 ** L-Ala-D-Pro-pir
+     1                   -3.75503E+00       1.67380E+00
+     2                   -4.25199E-01      -1.88312E-01
+     3                    2.04193E-01      -8.44985E-01
+     4                    1.54369E-01       3.25624E-01
+     5                    1.35303E-01       7.96724E-02
+     6                   -2.05630E-01      -8.90834E-02
+6 0 ** L-Ala-D-Ala-pir
+     1                   -1.09092E+00      -2.51392E-01
+     2                    9.04271E-02       1.42502E-01
+     3                   -4.22013E-02      -3.69531E-02
+     4                    8.48879E-02      -1.03202E-01
+     5                   -2.11960E-02       1.97613E-03
+     6                    2.39711E-02      -6.83329E-03
+6 0 ** L-Ala-Gly-pir
+     1                   -2.08211E-01      -7.62821E-01
+     2                   -1.01123E-01       3.10682E-02
+     3                    7.14650E-02       1.80649E-02
+     4                   -8.01895E-04      -3.54351E-02
+     5                    3.05095E-04      -1.70834E-02
+     6                   -5.67702E-03      -2.50185E-04
+6 0 ** L-Ala-L-Ala-pir
+     1                    8.87244E-01      -6.38717E-01
+     2                    1.42558E-01      -3.62356E-02
+     3                   -4.35686E-02       6.24873E-02
+     4                   -1.44298E-01       6.97149E-02
+     5                   -2.79019E-02       2.25419E-02
+     6                   -6.79818E-03       1.90833E-02
+6 0 ** L-Ala-L-Pro-pir
+     1                    2.69694E+00       3.15289E+00
+     2                    6.21240E-01      -1.25854E-01
+     3                    8.05212E-01      -5.51040E-01
+     4                    3.58705E-01      -1.25213E-01
+     5                   -1.26829E-01      -2.38332E-01
+     6                    1.44938E-02      -2.65417E-01
+6 0 ** L-Pro-D-Pro-pir
+     1                   -3.36624E+00       3.05377E+00
+     2                   -1.25072E+00      -1.08327E+00
+     3                    1.13263E+00       2.74805E-01
+     4                   -3.43766E-01       5.48177E-01
+     5                   -1.29748E-01      -4.77420E-01
+     6                    2.21219E-01       1.85239E-01
+6 0 ** L-Pro-D-Ala-pir
+     1                   -2.38982E+00       7.41152E-01
+     2                    5.43079E-01      -6.49673E-01
+     3                   -1.73766E-02       2.69034E-01
+     4                   -4.40563E-02      -8.43637E-02
+     5                    4.46222E-02       1.72590E-02
+     6                   -1.90972E-02       6.25085E-03
+6 0 ** L-Pro-Gly-pir
+     1                   -6.26939E-01      -8.78194E-01
+     2                   -6.42376E-02       2.04796E-01
+     3                    1.14011E-01      -2.86647E-02
+     4                   -5.64764E-02      -4.48897E-02
+     5                    6.57227E-03       4.07107E-02
+     6                    1.54402E-02      -1.70000E-02
+6 0 ** L-Pro-L-Ala-pir
+     1                    1.23984E+00      -2.13462E+00
+     2                   -3.76464E-01      -7.10454E-01
+     3                   -2.55890E-01       3.00065E-02
+     4                   -3.83607E-02       7.23851E-02
+     5                    3.77551E-02       2.35303E-02
+     6                    1.40983E-02      -1.62500E-02
+6 0 ** L-Pro-L-Pro-pir
+     1                    3.81625E+00       2.40868E+00
+     2                    1.73689E+00       1.25513E-01
+     3                    7.67722E-01       6.96303E-01
+     4                    5.64661E-01       2.80053E-01
+     5                    3.44489E-01       2.10649E-01
+     6                    2.07140E-01       1.29593E-02

diff --git a/PARAM/pot_tord_G631_DIL.parm b/PARAM/pot_tord_G631_DIL.parm
new file mode 100644 (file)
index 0000000..931fbcd
--- /dev/null
+++ b/PARAM/pot_tord_G631_DIL.parm
@@ -0,0 +1,21900 @@
+Gppreg
+8 8
+    3.33325E-01 
+   -7.09944E-03 
+    3.81053E-03 
+    3.93689E-02 
+   -2.97322E-02 
+   -6.36468E-03 
+   -1.37447E-02 
+    1.42131E-02 
+   -1.48132E-01 
+   -5.60254E-04 
+    1.23963E-02 
+   -9.07977E-03 
+   -3.18652E-02 
+    2.68445E-02 
+   -3.26125E-03 
+    3.32335E-02 
+   -6.16183E-03 
+    2.11352E-03 
+   -5.40487E-03 
+    4.78776E-04 
+   -2.94498E-03 
+   -2.89982E-03 
+    3.37959E-03 
+   -9.86990E-04 
+   -2.46266E-03 
+   -1.37764E-03 
+   -5.07863E-03 
+    8.07133E-03 
+   -1.59919E-03 
+    1.25903E-02 
+    2.74811E-04 
+    1.09057E-02 
+    8.56073E-02 
+    1.05541E-01 
+   -5.78829E-02 
+   -2.58261E-04 
+    1.57473E-01 
+   -2.19884E-02 
+    1.60131E-01 
+   -1.70778E-01 
+   -2.81894E-03 
+   -4.18799E-03 
+    1.92234E-03 
+   -8.66681E-04 
+    1.02419E-01 
+    8.38636E-02 
+   -3.42835E-02 
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+    3.35734E-02 
+    1.47869E-02 
+   -3.42747E-03 
+   -1.63153E-02 
+   -5.28164E-04 
+   -5.07284E-03 
+    2.47980E-03 
+   -2.14014E-03 
+   -7.43810E-03 
+    7.59660E-03 
+    2.15008E-03 
+    3.16020E-03 
+    1.13148E-02 
+    1.10585E-02 
+   -6.90360E-04 
+    6.46707E-03 
+    5.21704E-02 
+    7.74399E-02 
+   -6.37419E-02 
+    4.62762E-03 
+   -2.86950E-04 
+   -1.80799E-03 
+    2.16222E-03 
+   -9.99804E-04 
+   -2.45496E-03 
+   -1.38566E-03 
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+    1.66143E-02 
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+    4.58588E-04 
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+    4.88440E-03 
+    2.28399E-02 
+   -3.44416E-02 
+    2.52857E-02 
+    2.15732E-03 
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+    1.68136E-03 
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+    1.14271E-03 
+    5.30456E-03 
+    2.77825E-04 
+    1.37953E-02 
+    5.67511E-03 
+    2.31034E-03 
+    4.84120E-04 
+    2.25935E-02 
+   -6.13562E-03 
+   -3.32810E-02 
+    1.11406E-02 
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+   -8.78436E-03 
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+    3.22742E-03 
+    1.02103E-02 
+    3.30838E-02 
+   -4.03561E-02 
+    2.23827E-02 
+    8.50405E-04 
+    3.66744E-04 
+   -5.95950E-05 
+   -2.24829E-03 
+   -1.79110E-04 
+   -3.92802E-03 
+    2.59296E-03 
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+    1.86753E-03 
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+    7.90239E-03 
+   -1.09803E-03 
+   -1.52517E-03 
+   -8.59532E-04 
+    3.91230E-04 
+    2.44849E-04 
+   -3.14378E-03 
+Gpareg
+8 8
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+   -8.20695E-06 
+    2.07338E-03 
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+    1.07550E-03 
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+   -1.28465E-03 
+    1.22926E-05 
+    1.60731E-03 
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+    3.58620E-03 
+   -4.10773E-05 
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+    3.79551E-05 
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+GpGreg
+8 8
+   -2.11386E-03 
+   -2.44525E-05 
+   -3.30655E-04 
+    1.32324E-04 
+    3.80039E-04 
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+    1.12044E-04 
+   -6.37978E-04 
+    1.96030E-03 
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diff --git a/PARAM/pot_tord_G631_DIL_ext.parm b/PARAM/pot_tord_G631_DIL_ext.parm
new file mode 100644 (file)
index 0000000..931fbcd
--- /dev/null
+++ b/PARAM/pot_tord_G631_DIL_ext.parm
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+PPPpir
+8 8
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+   -9.23868E-02 

diff --git a/source/unres/src_CSA_DiL/COMMON.SCCOR b/source/unres/src_CSA_DiL/COMMON.SCCOR
index 5217de7..4d15b73 100644 (file)
--- a/source/unres/src_CSA_DiL/COMMON.SCCOR
+++ b/source/unres/src_CSA_DiL/COMMON.SCCOR
@@ -1,6 +1,6 @@
 C Parameters of the SCCOR term
       double precision v1sccor,v2sccor
       integer nterm_sccor
-      common/torsion/v1sccor(maxterm_sccor,20,20),
-     &    v2sccor(maxterm_sccor,20,20),
-     &    nterm_sccor
+      common/torsion/v1sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    v2sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+     &    nterm_sccor(-ntyp:ntyp,-ntyp:ntyp)