From cb73d7775b6c727943afdfbde7605af4f295a9c8 Mon Sep 17 00:00:00 2001 From: Adam Kazimierz Sieradzan Date: Tue, 29 May 2012 08:02:25 -0400 Subject: [PATCH 1/1] kolejna --- source/unres/src_MD/energy_p_new_barrier.F | 2 +- source/unres/src_MD/int_to_cart.f | 19 ++++++++++++++----- 2 files changed, 15 insertions(+), 6 deletions(-) diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index f53a75f..daf4d6f 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -5899,7 +5899,7 @@ c 3 = SC...Ca...Ca...SC esccor=esccor+v1ij*cosphi+v2ij*sinphi gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo - gloc_sc(intertyp,i-3,icg)=gloc_sc(i-3,icg)+wtor*gloci + gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wtor*gloci if (lprn) & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1, diff --git a/source/unres/src_MD/int_to_cart.f b/source/unres/src_MD/int_to_cart.f index 3d29019..4b2f3b5 100644 --- a/source/unres/src_MD/int_to_cart.f +++ b/source/unres/src_MD/int_to_cart.f @@ -124,17 +124,26 @@ c calculating dE/ddc1 do j=1,3 cc Derviative was calculated for oposite vector of side chain therefore c there is "-" sign before gloc_sc - gxcart(j,1)=gxcart(j,1)-gloc_sc(1,1,icg)* + gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)* & dtauangle(j,1,1,3) - gcart(j,1)=gcart(j,1)+gloc_sc(1,1,icg)* - & dtauangle(j, - if (itype(2).ne.10) gxcart(j,1)=gxcart(j,1) - &-gloc_sc(3,1,icg)*dtauangle(j,3,1,3) + gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)* + & dtauangle(j,1,2,3) + if (itype(2).ne.10) then + gxcart(j,1)= gxcart(j,1) + & -gloc_sc(3,0,icg)*dtauangle(j,3,1,3) + gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)* + dtauangle(j,3,2,3) + endif c As potetnial DO NOT depend on omicron anlge their derivative is c ommited c & +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3) enddo endif + if (itype(3).ne.10) then + do j=1,3 + gcart(j,1)=gcart(j,1)+ + & gloc_sc(2,1,icg)*dtauangle(j,2,2,4) + enddo c Calculating the remainder of dE/ddc2 do j=1,3 gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+ -- 1.7.9.5