X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fenergy_p_new_barrier.F;h=2c701ca0f5a8a5aa0b688d33ba570c39addf7809;hb=25149eedfd23dd08ea519ea9a3c9f3cc0279805f;hp=3f5429d53c797c87b7fb1ecb175e5e027068ebed;hpb=14d7a0ae98facb625af26b66febcdc79e15f1e6a;p=unres.git

diff --git a/source/unres/src-HCD-5D/energy_p_new_barrier.F b/source/unres/src-HCD-5D/energy_p_new_barrier.F
index 3f5429d..2c701ca 100644
--- a/source/unres/src-HCD-5D/energy_p_new_barrier.F
+++ b/source/unres/src-HCD-5D/energy_p_new_barrier.F
@@ -2308,6 +2308,12 @@ C Calculate gradient components.
            fac=rij*fac-2*expon*rrij*e_augm
            fac=fac+(evdwij+e_augm)*sssgrad/sss*rij
 C Calculate the radial part of the gradient
+           gg_lipi(3)=eps1*(eps2rt*eps2rt)
+     &       *(eps3rt*eps3rt)*sss/2.0d0*(faclip*faclip*
+     &        (aa_lip(itypi,itypj)-aa_aq(itypi,itypj))
+     &       +faclip*(bb_lip(itypi,itypj)-bb_aq(itypi,itypj)))
+           gg_lipj(3)=ssgradlipj*gg_lipi(3)
+           gg_lipi(3)=gg_lipi(3)*ssgradlipi
            gg(1)=xj*fac
            gg(2)=yj*fac
            gg(3)=zj*fac