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Fixes made in connection to Hamiltonian replica exchange in homology restraints
[unres.git]
/
source
/
wham
/
src
/
make_ensemble1.F
diff --git
a/source/wham/src/make_ensemble1.F
b/source/wham/src/make_ensemble1.F
index
71d65db
..
87eb215
100644
(file)
--- a/
source/wham/src/make_ensemble1.F
+++ b/
source/wham/src/make_ensemble1.F
@@
-163,6
+163,8
@@
c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
esccor=enetb(19,i,iparm)
edihcnstr=enetb(20,i,iparm)
ehomology_constr=enetb(22,i,iparm)
esccor=enetb(19,i,iparm)
edihcnstr=enetb(20,i,iparm)
ehomology_constr=enetb(22,i,iparm)
+ if (homol_nset.gt.1)
+ & ehomology_constr=waga_homology(homol_nset)*ehomology_constr
#ifdef SPLITELE
etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
& +wvdwpp*evdw1
#ifdef SPLITELE
etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
& +wvdwpp*evdw1