From 7bb45761e592e3631013f7f09a37c57068707c48 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Wed, 9 Sep 2015 12:23:28 +0200 Subject: [PATCH] new lipid potentials --- PARAM/scinter_GB_ext_lip.parm | 215 +++++++++++++++++++------------------- source/unres/src_MD-M/parmread.F | 8 +- 2 files changed, 112 insertions(+), 111 deletions(-) diff --git a/PARAM/scinter_GB_ext_lip.parm b/PARAM/scinter_GB_ext_lip.parm index f4b894d..f9beea6 100644 --- 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 --- 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 -- 1.7.9.5