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new lipid potentials
authorAdam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Wed, 9 Sep 2015 10:23:28 +0000 (12:23 +0200)
committerAdam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Wed, 9 Sep 2015 10:23:28 +0000 (12:23 +0200)
PARAM/scinter_GB_ext_lip.parm patch | blob | history
source/unres/src_MD-M/parmread.F patch | blob | history

diff --git a/PARAM/scinter_GB_ext_lip.parm b/PARAM/scinter_GB_ext_lip.parm
index f4b894d..f9beea6 100644 (file)
--- a/PARAM/scinter_GB_ext_lip.parm
+++ b/PARAM/scinter_GB_ext_lip.parm
@@ -135,111 +135,112 @@
          .0278930397         .0076922911         .1033536738        -.0098256036
          .0611385674         .0448303346         .0861379100         .0861379100
 C From here are lipid
-        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        6.6717260508        6.6424306340
-        5.2914044780        5.2914044780
-
-        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        6.8168876945        6.9715947250        5.8845382769
-        5.8845382769
-
-        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
-        6.8378960152        6.9241225787        5.6716968726        5.6716968726
-
-        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        6.3512039986
-        6.5291325353        5.5515360893        5.5515360893
-
-        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        6.1425192423        6.1394821460
-        4.7575327777        4.7575327777
-
-        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        5.5200206406        5.4415971840        4.1627149417
-        4.1627149417
-
-        4.3860654351        3.6520014167        3.0264937881        2.5680579493
-        2.5001857370        2.1393094782        1.4707077389        1.7373181916
-        3.1045342752        2.0152329038        1.8196209136        3.6395852546
-        5.4858936024        5.2914044780        4.3860654351        4.3860654351
-
-        2.5016557935        2.7879606493        2.1424756816        1.0741544747
-        1.3236438850        -.2712356678         .7613312181        2.8627348285
-        1.5002127649        -.2392577636        3.5381128985        4.9382573262
-        4.7881880526        3.6520014167        3.6520014167
-
-        2.2903847447        2.2466771550        1.5053607856        1.4031797188
-         .9676209687        1.3075541842        2.8595118604        1.9833053538
-        -.0085773647        2.9557553666        4.2795129166        4.1302408718
-        3.0264937881        3.0264937881
-
-        1.2800038243         .7689806100         .9119606366        -.0744371793
-         .3669965427        2.4288563200        1.4975482174        -.2134101897
-        2.9415021479        4.0534857018        3.9405275117        2.5680579493
-        2.5680579493
-
-        -.6792428859         .4532383239        -.7590387660        -.3617034846
-        1.6803275058         .6775209988        -.5354837468        2.6208591363
-        4.2086428525        3.9022731880        2.5001857370        2.5001857370
-
-         .4136122500        -.1637152873         .2212564728        2.1287126020
-         .3896388275        -.2354089650        2.3255326077        3.5388086279
-        3.6078928145        2.1393094782        2.1393094782
-
-       -3.5193531074       -2.0157307929        1.8355926160        2.7489174124
-        2.0098391558        1.7975718667        3.4209730327        3.0809713206
-        1.4707077389        1.4707077389
-
-       -1.3532688232        2.5504275249        2.8202873790        1.6253609671
-        1.8625091247        2.7995744193        3.0182595342        1.7373181916
-        1.7373181916
-
-        3.7292778697        2.2944436481        -.0303565255        3.1115776177
-        4.8164268553        4.7935507272        3.1045342752        3.1045342752
-
-        -.0827362961       -1.6043113182        2.4439837435        3.8790755071
-        3.8711928134        2.0152329038        2.0152329038
-
-       -4.3897783280        2.3664634533        3.5878262177        3.6826168780
-        1.8196209136        1.8196209136
-
-        4.1927969260        4.6457432555        4.4872661030        3.6395852546
-        3.6395852546
-
-        6.6296746680        6.6717260508        5.4858936024        5.4858936024
-
-        6.6424306340        5.2914044780        5.2914044780
-
-        4.3860654351        4.3860654351
-
-        4.3860654351
 
+   2.252000       2.758289       2.828747       2.573807    
+   2.573807       2.314337       3.329045       3.123838    
+   1.679138       1.245463       2.417517       2.138542    
+   2.902927       2.675567       2.916240       2.690005    
+   2.934561       3.360153       2.904943       2.252400    
+   2.822849       3.512073       2.021838       2.021838    
+  
+   3.378400       3.464698       3.152444       3.152444    
+   2.834641       4.077473       3.826132       2.056637    
+   1.525464       2.961017       2.619323       3.555555    
+   3.277081       3.571861       3.294765       3.594301    
+   4.115573       3.558025       2.758779       3.457474    
+   4.301648       2.476383       2.476383    
+  
+   3.553200       3.232970       3.232970       2.907049    
+   4.181627       3.923866       2.109172       1.564431    
+   3.036654       2.686231       3.646378       3.360790    
+   3.663100       3.378926       3.686114       4.220702    
+   3.648911       2.829249       3.545792       4.411529    
+   2.539639       2.539639    
+  
+   2.941600       2.941600       2.645052       3.804760    
+   3.570230       1.919084       1.423437       2.762977    
+   2.444136       3.317750       3.057901       3.332965    
+   3.074402       3.353905       3.840313       3.320055    
+   2.574264       3.226230       4.013942       2.310756    
+   2.310756    
+  
+   2.941600       2.645052       3.804760       3.570230    
+   1.919084       1.423437       2.762977       2.444136    
+   3.317750       3.057901       3.332965       3.074402    
+   3.353905       3.840313       3.320055       2.574264    
+   3.226230       4.013942       2.310756       2.310756    
+  
+   2.378400       3.421196       3.210309       1.725618    
+   1.279938       2.484436       2.197739       2.983282    
+   2.749629       2.996964       2.764467       3.015792    
+   3.453165       2.985354       2.314748       2.900988    
+   3.609290       2.077805       2.077805    
+  
+   4.921200       4.617850       2.482205       1.841120    
+   3.573723       3.161325       4.291286       3.955188    
+   4.310965       3.976531       4.338049       4.967185    
+   4.294266       3.329637       4.172909       5.191762    
+   2.988806       2.988806    
+  
+   4.333200       2.329199       1.727631       3.353434    
+   2.966456       4.026765       3.711385       4.045231    
+   3.731412       4.070646       4.661001       4.029562    
+   3.124393       3.915686       4.871735       2.804572
+   2.804572    
+  
+   1.252000      0.9286429       1.802551       1.594541    
+   2.164482       1.994958       2.174409       2.005723    
+   2.188069       2.505400       2.165986       1.679436    
+   2.104775       2.618674       1.507524       1.507524    
+  
+  0.6888000       1.337002       1.182715       1.605456    
+   1.479715       1.612819       1.487700       1.622951    
+   1.858324       1.606571       1.245684       1.561169    
+   1.942343       1.118173       1.118173    
+  
+   2.595200       2.295720       3.116286       2.872216    
+   3.130577       2.887715       3.150245       3.607117    
+   3.118450       2.417947       3.030323       3.770203    
+   2.170439       2.170439    
+  
+   2.030800       2.756675       2.540769       2.769316    
+   2.554480       2.786715       3.190865       2.758589    
+   2.138922       2.680631       3.335131       1.919976    
+   1.919976    
+  
+   3.742000       3.448923       3.759161       3.467535    
+   3.782778       4.331384       3.744599       2.903442    
+   3.638776       4.527216       2.606238       2.606238    
+  
+   3.178800       3.464740       3.195954       3.486507    
+   3.992146       3.451319       2.676042       3.353784    
+   4.172640       2.402115       2.402115    
+  
+  -61.60000      -35.26000       3.800125       48.12500    
+   35.00000       2.916757       3.655463       4.547977    
+   2.618191       2.618191    
+  
+  -23.62500       3.505321       39.90000       28.44000    
+   2.690483       3.371882       4.195157       2.415078    
+   2.415078    
+  
+   3.824000       4.378585       3.785405       2.935082    
+   3.678429       4.576550       2.634640       2.634640    
+  
+  -1.447000      -28.07000       3.360749       4.211903    
+   5.240276       3.016734       3.016734    
+  
+  -76.82000       2.905459       3.641304       4.530360    
+   2.608049       2.608049    
+  
+   2.252800       2.823350       3.512697       2.022197    
+   2.022197    
+  
+   3.538400       4.402332       2.534345       2.534345    
+  
+   5.477200       3.153127       3.153127    
+  
+   1.815200       1.815200    
+  
+   1.815200    
+  
diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 0620acb..093ca8a 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -1117,10 +1117,10 @@ C---------------------- GB or BP potential -----------------------------
 C now we start reading lipid
       do i=1,ntyp
        read (isidep,*,end=1161,err=1161)(epslip(i,j),j=i,ntyp)
-       print *,"WARNING!!"
-       do j=1,ntyp
-       epslip(i,j)=epslip(i,j)+0.05d0
-       enddo
+C       print *,"WARNING!!"
+C       do j=1,ntyp
+C       epslip(i,j)=epslip(i,j)+0.05d0
+C       enddo
       enddo
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
UNRESPACK 3.x