removed uninitialized ghalf from equation

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index b88ee57..700fb07 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -7774,9 +7774,9 @@ cd        ghalf=0.0d0
 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
 cgrad        ghalf=0.5d0*ggg2(ll)
 cd        ghalf=0.0d0
-        gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
+        gradcorr5(ll,k)=gradcorr5(ll,k)+ekont*derx(ll,2,2)
         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
-        gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
+        gradcorr5(ll,l)=gradcorr5(ll,l)+ekont*derx(ll,4,2)
         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
         gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
         gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl