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Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
[unres.git]
/
source
/
wham
/
src
/
enecalc1.F
diff --git
a/source/wham/src/enecalc1.F
b/source/wham/src/enecalc1.F
index
c431153
..
ff45881
100644
(file)
--- a/
source/wham/src/enecalc1.F
+++ b/
source/wham/src/enecalc1.F
@@
-195,6
+195,11
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
errmsg_count=errmsg_count+1
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
errmsg_count=errmsg_count+1
+
+ call pdbout(indstart(me1)+iii,
+ & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
+ &energia(0),eini,0.0d0,0.0d0)
+ call enerprint(energia(0),fT)
if (errmsg_count.gt.maxerrmsg_count)
& write (iout,*) "Too many warning messages"
if (einicheck.gt.1) then
if (errmsg_count.gt.maxerrmsg_count)
& write (iout,*) "Too many warning messages"
if (einicheck.gt.1) then
@@
-725,7
+730,8
@@
c------------------------------------------------------------------------------
enddo
do j=nnt,nct
itj=itype(j)
enddo
do j=nnt,nct
itj=itype(j)
- if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
+ if (itype(j).ne.10 .and.(vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0)
+ & then
if (iprint.gt.0)
& write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),
& " for conformation",ii
if (iprint.gt.0)
& write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),
& " for conformation",ii