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working microcanonical for CA2+ protein
[unres4.git]
/
source
/
unres
/
control.F90
diff --git
a/source/unres/control.F90
b/source/unres/control.F90
index
7ecc757
..
fbd2dfb
100644
(file)
--- a/
source/unres/control.F90
+++ b/
source/unres/control.F90
@@
-242,6
+242,8
@@
iliptranpar=60
itube=61
iliptranpar=60
itube=61
+! IONS
+ iion=401
#if defined(WHAM_RUN) || defined(CLUSTER)
!
! setting the mpi variables for WHAM
#if defined(WHAM_RUN) || defined(CLUSTER)
!
! setting the mpi variables for WHAM
@@
-1921,7
+1923,7
@@
#ifdef WHAM_RUN
if (itype(i,1).ne.10) then
#else
#ifdef WHAM_RUN
if (itype(i,1).ne.10) then
#else
- if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)) then
+ if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
#endif
nside=nside+1
ialph(i,1)=nvar+nside
#endif
nside=nside+1
ialph(i,1)=nvar+nside