From: Adam Sieradzan Date: Wed, 9 Sep 2015 11:15:16 +0000 (+0200) Subject: changes in parameter file and debug off X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=4a3d4a16fc1c0c5c973b9ca6ada3c4b0a2152651 changes in parameter file and debug off --- diff --git a/PARAM/scinter_GB_ext_lip.parm b/PARAM/scinter_GB_ext_lip.parm index f9beea6..c508b3e 100644 --- a/PARAM/scinter_GB_ext_lip.parm +++ b/PARAM/scinter_GB_ext_lip.parm @@ -134,8 +134,6 @@ .0572167103 -.0468608825 .0151048455 .0084963678 .0278930397 .0076922911 .1033536738 -.0098256036 .0611385674 .0448303346 .0861379100 .0861379100 -C From here are lipid - 2.252000 2.758289 2.828747 2.573807 2.573807 2.314337 3.329045 3.123838 1.679138 1.245463 2.417517 2.138542 diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F index dc58df8..2635a2f 100644 --- a/source/unres/src_MD-M/MD_A-MTS.F +++ b/source/unres/src_MD-M/MD_A-MTS.F @@ -1671,11 +1671,11 @@ c Removing the velocity of the center of mass & "Time step reduced to",d_time, & " because of too large initial acceleration." endif - if(me.eq.king.or..not.out1file)then - write(iout,*) "Potential energy and its components" - call enerprint(potEcomp) +C if(me.eq.king.or..not.out1file)then +C write(iout,*) "Potential energy and its components" +C call enerprint(potEcomp) c write(iout,*) (potEcomp(i),i=0,n_ene) - endif +C endif potE=potEcomp(0)-potEcomp(20) totE=EK+potE itime=0 diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index 093ca8a..183a917 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -1122,6 +1122,7 @@ C do j=1,ntyp C epslip(i,j)=epslip(i,j)+0.05d0 C enddo enddo + write(iout,*) epslip(1,1),"OK?" C For the GB potential convert sigma'**2 into chi' if (ipot.eq.4) then do i=1,ntyp