From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Thu, 30 Nov 2017 19:52:37 +0000 (+0100)
Subject: psuedo finegraining for UCGM
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=dc956ab7ea5a327e869c9671337d951a55c2535b;hp=aeaa0a995cbe76e90e4701f7df3aa7cdd17c8555;p=unres4.git

psuedo finegraining for UCGM
---

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