Fixed a MAJOR error in WHAM; energies were computed inconsistently

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

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 539102b..ec85660 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -663,7 +663,7 @@ c      enddo
           gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+
      &                wel_loc*gel_loc(j,i)+
      &                0.5d0*(wscp*gvdwc_scpp(j,i)+
-     &                welec*gelc_long(j,i)
+     &                welec*gelc_long(j,i) +
      &                wel_loc*gel_loc_long(j,i)+
      &                wcorr*gcorr_long(j,i)+
      &                wcorr5*gradcorr5_long(j,i)+