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wham & cluster PBC
[unres.git]
/
source
/
wham
/
src-HCD
/
enecalc1.F
diff --git
a/source/wham/src-HCD/enecalc1.F
b/source/wham/src-HCD/enecalc1.F
index
f037ae8
..
0040e37
100644
(file)
--- a/
source/wham/src-HCD/enecalc1.F
+++ b/
source/wham/src-HCD/enecalc1.F
@@
-213,8
+213,8
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
& ((c(l,k+nres),l=1,3),k=nnt,nct)
c call intout
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
& ((c(l,k+nres),l=1,3),k=nnt,nct)
c call intout
- call pdbout(indstart(me1)+iii,
- & 1.0d0/(1.987D-3*beta_h(ib,ipar)),energia(0),eini,0.0d0,0.0d0)
+c call pdbout(indstart(me1)+iii,
+c & 1.0d0/(1.987D-3*beta_h(ib,ipar)),energia(0),eini,0.0d0,0.0d0)
call enerprint(energia(0),fT)
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
call enerprint(energia(0),fT)
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)