X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new-sep_barrier.F;fp=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new-sep_barrier.F;h=99b0bc2077f50818045a0e69794c3eb04ee97c4c;hp=44384a6048fa76830a8b441ddbfe1971a8b7c641;hb=e12c8db731e266c6e38b2f5883f3ae7c15bbfb98;hpb=e64f51efa7130a5e8e2ade165f9a7615e084bba0

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
--- 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