From dc956ab7ea5a327e869c9671337d951a55c2535b Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 30 Nov 2017 20:52:37 +0100 Subject: [PATCH] psuedo finegraining for UCGM --- source/unres/energy.f90 | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/source/unres/energy.f90 b/source/unres/energy.f90 index a5d1496..ac12028 100644 --- a/source/unres/energy.f90 +++ b/source/unres/energy.f90 @@ -22409,7 +22409,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' integer troll eps_out=80.0d0 escbase=0.0d0 - do i=1,nres_molec(1) +! do i=1,nres_molec(1) + do i=ibond_start,ibond_end if (itype(i,1).eq.ntyp1_molec(1)) cycle itypi = itype(i,1) dxi = dc_norm(1,nres+i) @@ -22944,7 +22945,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' integer troll eps_out=80.0d0 epepbase=0.0d0 - do i=1,nres_molec(1)-1 +! do i=1,nres_molec(1)-1 + do i=ibond_start,ibond_end if (itype(i,1).eq.ntyp1_molec(1).or.itype(i+1,1).eq.ntyp1_molec(1)) cycle !C itypi = itype(i,1) dxi = dc_norm(1,i) @@ -23364,7 +23366,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' integer troll eps_out=80.0d0 escpho=0.0d0 - do i=1,nres_molec(1) +! do i=1,nres_molec(1) + do i=ibond_start,ibond_end if (itype(i,1).eq.ntyp1_molec(1)) cycle itypi = itype(i,1) dxi = dc_norm(1,nres+i) @@ -23864,7 +23867,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' integer troll real (kind=8) :: dcosom1(3),dcosom2(3) epeppho=0.0d0 - do i=1,nres_molec(1) +! do i=1,nres_molec(1) + do i=ibond_start,ibond_end if (itype(i,1).eq.ntyp1_molec(1)) cycle itypi = itype(i,1) dsci_inv = vbld_inv(i+1)/2.0 -- 1.7.9.5