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zmiany najnowsze
authorAdam Kazimierz Sieradzan <adasko@sun1.chem.univ.gda.pl>
Thu, 22 Nov 2012 13:41:29 +0000 (08:41 -0500)
committerAdam Kazimierz Sieradzan <adasko@sun1.chem.univ.gda.pl>
Thu, 22 Nov 2012 13:41:29 +0000 (08:41 -0500)
PARAM/rotamers_AM1_aura_ext.10022007.parm patch | blob | history
PARAM/scinter_GB.parm patch | blob | history
PARAM/scinter_GB_ext.parm [new file with mode: 0644] patch | blob
source/unres/src_MD-M/cinfo.f patch | blob | history
source/unres/src_MD/cinfo.f patch | blob | history

diff --git a/PARAM/rotamers_AM1_aura_ext.10022007.parm b/PARAM/rotamers_AM1_aura_ext.10022007.parm
index 3ca28d9..cadca80 100644 (file)
--- a/PARAM/rotamers_AM1_aura_ext.10022007.parm
+++ b/PARAM/rotamers_AM1_aura_ext.10022007.parm
@@ -1390,63 +1390,63 @@ Aib
 29.581800
 5.302400
 -8.747850
-6.252030
+0.0000
 53.434500
 11.092900
-26.127600
-15.726000
+0.0000
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 0.066585
-68.839800
+0.0000
 12.858300
 8.451450
 -3.332160
-6.671050
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 -15.863800
 1.456490
--0.410963
-8.873910
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 3.570870
--17.554000
+0.0000
 -30.977100
 -4.646740
 8.804110
--27.391600
+0.000
 -15.911000
 -5.664230
--12.905200
--12.063900
+0.0000
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 8.869960
--1.839190
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 -3.407650
 12.814000
--9.468340
+0.0000
 -8.090890
-5.999440
+0.0000
 3.456650
--23.923700
--4.696260
-4.081510
-3.765870
+0.000
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 -3.646730
 -6.890210
 -3.788290
--15.397100
+0.000
 -7.145120
 7.975680
--4.482870
--4.678150
+0.000
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 -11.878400
--9.343300
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 -2.332450
 0.687960
--4.130170
+0.000
 -3.224060
-8.454630
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 4.189470
--19.724500
--8.742350
--1.249890
--12.608200
+0.000
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 0.643325
 -1.817150
 -2.059430
diff --git a/PARAM/scinter_GB.parm b/PARAM/scinter_GB.parm
index f719e87..aff048a 100644 (file)
--- a/PARAM/scinter_GB.parm
+++ b/PARAM/scinter_GB.parm
@@ -4,71 +4,99 @@
         5.2638423822        5.4961954124        4.2928124162        4.3582250540
         4.2667755921        3.6813845958        3.5405429647        3.7026985912
         4.7177596156        3.3811992227        3.7936085458        4.5157490585
+
         6.6296746680        6.6717260508        6.8168876945        6.8378960152
         6.3512039986        6.1425192423        5.5200206406        5.4858936024
         4.9382573262        4.2795129166        4.0534857018        4.2086428525
         3.5388086279        3.4209730327        2.7995744193        4.8164268553
-        3.8790755071        3.5878262177        4.6457432555        6.6424306340
-        6.9715947250        6.9241225787        6.5291325353        6.1394821460
-        5.4415971840        5.2914044780        4.7881880526        4.1302408718
-        3.9405275117        3.9022731880        3.6078928145        3.0809713206
-        3.0182595342        4.7935507272        3.8711928134        3.6826168780
-        4.4872661030        7.3271707934        7.2970176793        7.0494948235
-        6.2565687662        5.8133715113        5.8845382769        5.3463553241
-        4.7146928716        4.4864793359        4.3092352779        3.6928361281
-        4.0100566871        3.6584608489        4.5901676001        4.4681844010
-        4.6334334282        4.9023945082        7.0106342493        6.8341607204
-        6.2047876082        5.5802122247        5.6716968726        5.2011344932
-        4.1966522349        4.2383931955        3.8954073453        3.5679086118
-        3.1136348127        2.7622561241        4.5092053374        4.0238412606
-        3.9799853578        4.8087180377        6.5353606708        5.8844482033
-        5.1100976261        5.5515360893        4.9587559238        4.2030790774
-        4.0351600709        3.6506289806        3.4640416936        3.1611022087
-        2.7976192835        4.0422832763        3.4415952740        3.8620694983
-        4.5934246009        5.2828811325        4.8298466315        4.7575327777
-        4.7249779042        3.5656384285        3.5613366567        3.9273045564
-        3.7664779118        3.5861699761        3.5523191627        4.6508672463
-        4.2424308260        4.0987727783        4.5079669929        4.2222645754
-        4.1627149417        3.9786372270        3.1623319201        2.9379696734
-        3.1365985188        2.8025851476        2.6576343487        2.8733395837
-        3.8785891655        3.4443068252        3.4405132673        4.0915305763
+        3.8790755071        3.5878262177        4.6457432555
+
+        6.6424306340        6.9715947250        6.9241225787        6.5291325353
+        6.1394821460        5.4415971840        5.2914044780        4.7881880526
+        4.1302408718        3.9405275117        3.9022731880        3.6078928145
+        3.0809713206        3.0182595342        4.7935507272        3.8711928134
+        3.6826168780        4.4872661030
+
+        7.3271707934        7.2970176793        7.0494948235        6.2565687662
+        5.8133715113        5.8845382769        5.3463553241        4.7146928716
+        4.4864793359        4.3092352779        3.6928361281        4.0100566871
+        3.6584608489        4.5901676001        4.4681844010        4.6334334282
+        4.9023945082
+        7.0106342493        6.8341607204        6.2047876082        5.5802122247
+        5.6716968726        5.2011344932        4.1966522349        4.2383931955
+        3.8954073453        3.5679086118        3.1136348127        2.7622561241
+        4.5092053374        4.0238412606        3.9799853578        4.8087180377
+
+        6.5353606708        5.8844482033        5.1100976261        5.5515360893
+        4.9587559238        4.2030790774        4.0351600709        3.6506289806
+        3.4640416936        3.1611022087        2.7976192835        4.0422832763
+        3.4415952740        3.8620694983        4.5934246009
+
+        5.2828811325        4.8298466315        4.7575327777        4.7249779042
+        3.5656384285        3.5613366567        3.9273045564        3.7664779118
+        3.5861699761        3.5523191627        4.6508672463        4.2424308260
+        4.0987727783        4.5079669929
+
+        4.2222645754        4.1627149417        3.9786372270        3.1623319201 
+        2.9379696734        3.1365985188        2.8025851476        2.6576343487
+        2.8733395837        3.8785891655        3.4443068252        3.4405132673
+        4.0915305763
+
         4.3860654351        3.6520014167        3.0264937881        2.5680579493
         2.5001857370        2.1393094782        1.4707077389        1.7373181916
         3.1045342752        2.0152329038        1.8196209136        3.6395852546
+
         2.5016557935        2.7879606493        2.1424756816        1.0741544747
         1.3236438850        -.2712356678         .7613312181        2.8627348285
-        1.5002127649        -.2392577636        3.5381128985        2.2903847447
-        2.2466771550        1.5053607856        1.4031797188         .9676209687
-        1.3075541842        2.8595118604        1.9833053538        -.0085773647
-        2.9557553666        1.2800038243         .7689806100         .9119606366
-        -.0744371793         .3669965427        2.4288563200        1.4975482174
-        -.2134101897        2.9415021479        -.6792428859         .4532383239
-        -.7590387660        -.3617034846        1.6803275058         .6775209988
-        -.5354837468        2.6208591363         .4136122500        -.1637152873
-         .2212564728        2.1287126020         .3896388275        -.2354089650
-        2.3255326077       -3.5193531074       -2.0157307929        1.8355926160
-        2.7489174124        2.0098391558        1.7975718667       -1.3532688232
-        2.5504275249        2.8202873790        1.6253609671        1.8625091247
+        1.5002127649        -.2392577636        3.5381128985
+
+        2.2903847447        2.2466771550        1.5053607856        1.4031797188
+         .9676209687        1.3075541842        2.8595118604        1.9833053538
+        -.0085773647        2.9557553666
+
+        1.2800038243         .7689806100         .9119606366        -.0744371793
+         .3669965427        2.4288563200        1.4975482174        -.2134101897
+        2.9415021479
+        -.6792428859         .4532383239        -.7590387660        -.3617034846
+        1.6803275058         .6775209988        -.5354837468        2.6208591363
+
+         .4136122500        -.1637152873         .2212564728        2.1287126020 
+         .3896388275        -.2354089650        2.3255326077
+
+       -3.5193531074       -2.0157307929        1.8355926160        2.7489174124
+        2.0098391558        1.7975718667       
+
+       -1.3532688232        2.5504275249        2.8202873790        1.6253609671
+        1.8625091247
+
         3.7292778697        2.2944436481        -.0303565255        3.1115776177
-        -.0827362961       -1.6043113182        2.4439837435       -4.3897783280
-        2.3664634533        4.1927969260        2.6748060017        2.7338810145
-        2.9664647229        2.8819636737        3.0210738150        2.8414286152
-        2.4773438660        2.4611943788        2.4653201213        2.4925087371
-        2.5734767751        2.4564026744        2.4847825281        2.4889289233
-        2.5089517645        2.5083338383        2.4220622723        2.2714609770
-        2.4520703089        2.7026129788        4.9272154761        5.1054284230
-        4.2073516165        4.8513972837        2.7848875293        3.5829861634
-        7.8660217576        7.4299209847        1.9625939832         .7987769569
-        4.0580899681        1.8889021032        3.1987197026        3.2673274538
-        2.6848131904        2.0043027404        6.2446341910        8.1959452095
-       13.4748295858        2.6632376837         .8699023011        1.0540660014
-         .9385909298        1.0263274101        1.0835277045        1.0543183886
-         .7888686996         .8989305833        1.0039962875        1.2427518128
-         .8932801724         .9173928990        1.6157695657        1.4315860373
-        2.0498317879        1.4199615546         .9933677971        1.4319625600
-       27.4951763288         .7788025286         .0103697556         .0611385674
-         .0448303346         .0392831782         .0854166338         .0398896619
-         .0249496569         .0232410908         .0861379100        -.0754794185
-        -.0266146021        -.0163429099         .0572167103        -.0468608825
-         .0151048455         .0084963678         .0278930397         .0076922911
-         .1033536738        -.0098256036
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+        -.0827362961       -1.6043113182        2.4439837435
+
+        -4.3897783280       2.3664634533        
+
+         4.1927969260
+
+        2.6748060017        2.7338810145        2.9664647229        2.8819636737
+        3.0210738150        2.8414286152        2.4773438660        2.4611943788
+        2.4653201213        2.4925087371        2.5734767751        2.4564026744
+        2.4847825281        2.4889289233        2.5089517645        2.5083338383
+        2.4220622723        2.2714609770        2.4520703089        2.7026129788 
+ 
+        4.9272154761        5.1054284230        4.2073516165        4.8513972837
+        2.7848875293        3.5829861634        7.8660217576        7.4299209847
+        1.9625939832         .7987769569        4.0580899681        1.8889021032  
+        3.1987197026        3.2673274538        2.6848131904        2.0043027404
+        6.2446341910        8.1959452095       13.4748295858        2.6632376837
+
+         .8699023011        1.0540660014         .9385909298        1.0263274101
+        1.0835277045        1.0543183886         .7888686996         .8989305833
+        1.0039962875        1.2427518128         .8932801724         .9173928990
+        1.6157695657        1.4315860373        2.0498317879        1.4199615546
+         .9933677971        1.4319625600       27.4951763288         .7788025286
+
+         .0103697556         .0611385674         .0448303346         .0392831782
+         .0854166338         .0398896619         .0249496569         .0232410908
+         .0861379100        -.0754794185        -.0266146021        -.0163429099
+         .0572167103        -.0468608825         .0151048455         .0084963678
+         .0278930397         .0076922911         .1033536738        -.0098256036
diff --git a/PARAM/scinter_GB_ext.parm b/PARAM/scinter_GB_ext.parm
new file mode 100644 (file)
index 0000000..9ebe29a
--- /dev/null
+++ b/PARAM/scinter_GB_ext.parm
@@ -0,0 +1,105 @@
+4  6
+        5.6053537261        6.2200032154        6.2159898496        6.4386968963
+        6.2098101231        5.9596374798        5.4310222662        4.8790085257
+        5.2638423822        5.4961954124        4.2928124162        4.3582250540
+        4.2667755921        3.6813845958        3.5405429647        3.7026985912
+        4.7177596156        3.3811992227        3.7936085458        4.5157490585
+        6.2200032154        6.2159898496        5.2638423822        5.2638423822
+
+        6.6296746680        6.6717260508        6.8168876945        6.8378960152
+        6.3512039986        6.1425192423        5.5200206406        5.4858936024
+        4.9382573262        4.2795129166        4.0534857018        4.2086428525
+        3.5388086279        3.4209730327        2.7995744193        4.8164268553
+        3.8790755071        3.5878262177        4.6457432555        6.6296746680
+        6.6717260508        5.4858936024        5.4858936024
+
+        6.6424306340        6.9715947250        6.9241225787        6.5291325353
+        6.1394821460        5.4415971840        5.2914044780        4.7881880526
+        4.1302408718        3.9405275117        3.9022731880        3.6078928145
+        3.0809713206        3.0182595342        4.7935507272        3.8711928134
+        3.6826168780        4.4872661030
+CC TU
+
+        7.3271707934        7.2970176793        7.0494948235        6.2565687662
+        5.8133715113        5.8845382769        5.3463553241        4.7146928716
+        4.4864793359        4.3092352779        3.6928361281        4.0100566871
+        3.6584608489        4.5901676001        4.4681844010        4.6334334282
+        4.9023945082
+        7.0106342493        6.8341607204        6.2047876082        5.5802122247
+        5.6716968726        5.2011344932        4.1966522349        4.2383931955
+        3.8954073453        3.5679086118        3.1136348127        2.7622561241
+        4.5092053374        4.0238412606        3.9799853578        4.8087180377
+
+        6.5353606708        5.8844482033        5.1100976261        5.5515360893
+        4.9587559238        4.2030790774        4.0351600709        3.6506289806
+        3.4640416936        3.1611022087        2.7976192835        4.0422832763
+        3.4415952740        3.8620694983        4.5934246009
+
+        5.2828811325        4.8298466315        4.7575327777        4.7249779042
+        3.5656384285        3.5613366567        3.9273045564        3.7664779118
+        3.5861699761        3.5523191627        4.6508672463        4.2424308260
+        4.0987727783        4.5079669929
+
+        4.2222645754        4.1627149417        3.9786372270        3.1623319201 
+        2.9379696734        3.1365985188        2.8025851476        2.6576343487
+        2.8733395837        3.8785891655        3.4443068252        3.4405132673
+        4.0915305763
+
+        4.3860654351        3.6520014167        3.0264937881        2.5680579493
+        2.5001857370        2.1393094782        1.4707077389        1.7373181916
+        3.1045342752        2.0152329038        1.8196209136        3.6395852546
+
+        2.5016557935        2.7879606493        2.1424756816        1.0741544747
+        1.3236438850        -.2712356678         .7613312181        2.8627348285
+        1.5002127649        -.2392577636        3.5381128985
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+        2.2903847447        2.2466771550        1.5053607856        1.4031797188
+         .9676209687        1.3075541842        2.8595118604        1.9833053538
+        -.0085773647        2.9557553666
+
+        1.2800038243         .7689806100         .9119606366        -.0744371793
+         .3669965427        2.4288563200        1.4975482174        -.2134101897
+        2.9415021479
+        -.6792428859         .4532383239        -.7590387660        -.3617034846
+        1.6803275058         .6775209988        -.5354837468        2.6208591363
+
+         .4136122500        -.1637152873         .2212564728        2.1287126020 
+         .3896388275        -.2354089650        2.3255326077
+
+       -3.5193531074       -2.0157307929        1.8355926160        2.7489174124
+        2.0098391558        1.7975718667       
+
+       -1.3532688232        2.5504275249        2.8202873790        1.6253609671
+        1.8625091247
+
+        3.7292778697        2.2944436481        -.0303565255        3.1115776177
+
+        -.0827362961       -1.6043113182        2.4439837435
+
+        -4.3897783280       2.3664634533        
+
+         4.1927969260
+
+        2.6748060017        2.7338810145        2.9664647229        2.8819636737
+        3.0210738150        2.8414286152        2.4773438660        2.4611943788
+        2.4653201213        2.4925087371        2.5734767751        2.4564026744
+        2.4847825281        2.4889289233        2.5089517645        2.5083338383
+        2.4220622723        2.2714609770        2.4520703089        2.7026129788 
+ 
+        4.9272154761        5.1054284230        4.2073516165        4.8513972837
+        2.7848875293        3.5829861634        7.8660217576        7.4299209847
+        1.9625939832         .7987769569        4.0580899681        1.8889021032  
+        3.1987197026        3.2673274538        2.6848131904        2.0043027404
+        6.2446341910        8.1959452095       13.4748295858        2.6632376837
+
+         .8699023011        1.0540660014         .9385909298        1.0263274101
+        1.0835277045        1.0543183886         .7888686996         .8989305833
+        1.0039962875        1.2427518128         .8932801724         .9173928990
+        1.6157695657        1.4315860373        2.0498317879        1.4199615546
+         .9933677971        1.4319625600       27.4951763288         .7788025286
+
+         .0103697556         .0611385674         .0448303346         .0392831782
+         .0854166338         .0398896619         .0249496569         .0232410908
+         .0861379100        -.0754794185        -.0266146021        -.0163429099
+         .0572167103        -.0468608825         .0151048455         .0084963678
+         .0278930397         .0076922911         .1033536738        -.0098256036
diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f
index 8d1cf74..5e5b814 100644 (file)
--- a/source/unres/src_MD-M/cinfo.f
+++ b/source/unres/src_MD-M/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 3 3472
+C 2 3 3473
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 2.3 build 3472'
-      write(iout,*)'compiled Wed Nov 14 09:06:42 2012'
+      write(iout,*)'Version 2.3 build 3473'
+      write(iout,*)'compiled Wed Nov 21 07:54:12 2012'
       write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f
index b4f5f47..4260206 100644 (file)
--- a/source/unres/src_MD/cinfo.f
+++ b/source/unres/src_MD/cinfo.f
@@ -1,10 +1,10 @@
 C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 360
+C 2 5 361
       subroutine cinfo
       include 'COMMON.IOUNITS'
       write(iout,*)'++++ Compile info ++++'
-      write(iout,*)'Version 2.5 build 360'
-      write(iout,*)'compiled Tue Oct 30 07:49:26 2012'
+      write(iout,*)'Version 2.5 build 361'
+      write(iout,*)'compiled Thu Nov 22 08:24:13 2012'
       write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
       write(iout,*)'OS name:    Linux '
       write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
UNRESPACK 3.x