X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fminim.F90;h=c060c01a28a7d105d5176cbe865ace43d450d429;hb=bc23440fbe68672d430f71f22f46b11265f003db;hp=73b6fd29f1551298f81fec16479a2b31879ae5de;hpb=52d6371a0781ac6214af501666a2fbffbded3a40;p=unres4.git

diff --git a/source/unres/minim.F90 b/source/unres/minim.F90
index 73b6fd2..c060c01 100644
--- a/source/unres/minim.F90
+++ b/source/unres/minim.F90
@@ -4396,8 +4396,9 @@
           cur_omeg(i)=omeg(i)
         endif
       enddo
-      write(iout,*) 'Warning calling chainbuild'
+!      write(iout,*) 'Warning calling chainbuild'
       call chainbuild
+!      write(iout,*) "before egb1"
       call egb1(evdw)
       call esc(escloc)
 !elwrite(iout,*) "in sinle etot/ e_sc",e_sc
@@ -4921,9 +4922,10 @@
 !     if (icall.eq.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
-
+        if ((itype(i,1).eq.ntyp1).or.(molnum(i).gt.1)) cycle
         itypi=iabs(itype(i,1))
         itypi1=iabs(itype(i+1,1))
+!         print *,"ebg1",i,itypi,itypi1
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -4940,6 +4942,9 @@
           IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN
             ind=ind+1
             itypj=iabs(itype(j,1))
+            if ((itype(j,1).eq.ntyp1).or.(molnum(j).gt.1)) cycle
+!            print *,"ebg1",j,itypj
+
             dscj_inv=dsc_inv(itypj)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)