From: Cezary Czaplewski Date: Thu, 23 Feb 2017 00:42:52 +0000 (+0100) Subject: homology dihederal i-3 gradient correction src_MD X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=4b351d1506a5d77397c480635417098fd3385e90;p=unres.git homology dihederal i-3 gradient correction src_MD --- diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index dbfc35e..efa39f2 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -6309,7 +6309,7 @@ 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