From: Cezary Czaplewski Date: Wed, 22 Feb 2017 10:36:13 +0000 (+0100) Subject: homology dihederal i-3 gradient correction X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=d6093b2284e056e96cb90f40e497324dfd1522a2;p=unres.git homology dihederal i-3 gradient correction --- 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 03dda37..6fb9591 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -7115,7 +7115,7 @@ c grad_dih3=sum_sgdih/sum_gdih c write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3 ccc write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3, ccc & gloc(nphi+i-3,icg) - gloc(i,icg)=gloc(i,icg)+grad_dih3 + gloc(i-3,icg)=gloc(i-3,icg)+grad_dih3 c if (i.eq.25) then c write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg) c endif