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_barrier.F;h=e97e78f88e0504deb870ef44259018393d5363ee;hp=8c0706c0df269ff5d1de48f5a3653e0a51f33b54;hb=048c372bb0410b9bd2fa626f947866b0a07d20f8;hpb=33ca65593386f7dce46c59efeb0f77b996757cbf 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 8c0706c..e97e78f 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -1663,6 +1663,7 @@ C Calculate the radial part of the gradient gg(3)=zj*fac C Calculate angular part of the gradient. call sc_grad + endif ! sss ENDIF ! dyn_ss enddo ! j enddo ! iint @@ -4922,6 +4923,7 @@ cgrad enddo ghpbc(k,iii)=ghpbc(k,iii)-ggg(k) enddo endif + endif enddo ehpb=0.5D0*ehpb return