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Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
[unres4.git]
/
source
/
unres
/
minim.F90
diff --git
a/source/unres/minim.F90
b/source/unres/minim.F90
index
73b6fd2
..
c060c01
100644
(file)
--- a/
source/unres/minim.F90
+++ b/
source/unres/minim.F90
@@
-4396,8
+4396,9
@@
cur_omeg(i)=omeg(i)
endif
enddo
cur_omeg(i)=omeg(i)
endif
enddo
- write(iout,*) 'Warning calling chainbuild'
+! write(iout,*) 'Warning calling chainbuild'
call chainbuild
call chainbuild
+! write(iout,*) "before egb1"
call egb1(evdw)
call esc(escloc)
!elwrite(iout,*) "in sinle etot/ e_sc",e_sc
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 (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))
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)
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 (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)
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)