From 7a32dbbdb1046759cc1222eae5d16e0e1b134a37 Mon Sep 17 00:00:00 2001 From: Adam Kazimierz Sieradzan Date: Mon, 30 Jul 2012 02:06:57 -0400 Subject: [PATCH] poprawka w cluster dla potencjalow shelleya --- source/cluster/wham/src/int_from_cart1.f | 3 +++ 1 file changed, 3 insertions(+) diff --git a/source/cluster/wham/src/int_from_cart1.f b/source/cluster/wham/src/int_from_cart1.f index 4f768e1..7d266de 100644 --- a/source/cluster/wham/src/int_from_cart1.f +++ b/source/cluster/wham/src/int_from_cart1.f @@ -24,6 +24,9 @@ enddo be=0.0D0 if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1) + if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres) + if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1) + if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres) omeg(i)=beta(nres+i,i,maxres2,i+1) theta(i+1)=alpha(i-1,i,i+1) alph(i)=alpha(nres+i,i,maxres2) -- 1.7.9.5