small changes

[unres.git] / source / unres / src_MD-M / energy_p_new-sep_barrier.F

diff --git a/source/unres/src_MD-M/energy_p_new-sep_barrier.F b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
index 44384a6..99b0bc2 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new-sep_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
@@ -841,7 +841,7 @@ C Calculate gradient components.
               fac=-expon*(e1+evdwij)*rij_shift
               sigder=fac*sigder
               fac=rij*fac
-            fac=fac+evdwij/(1.0-sss)*(-sssgrad)/sigmaii(itypi,itypj)*rij
+            fac=fac+evdwij/sss*(-sssgrad)/sigmaii(itypi,itypj)*rij
 c              fac=0.0d0
 C Calculate the radial part of the gradient
               gg(1)=xj*fac