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Rozgrzebany DIL
[unres.git]
/
source
/
unres
/
src_MD
/
readrtns.F
diff --git
a/source/unres/src_MD/readrtns.F
b/source/unres/src_MD/readrtns.F
index
47850c2
..
4c1e4b9
100644
(file)
--- a/
source/unres/src_MD/readrtns.F
+++ b/
source/unres/src_MD/readrtns.F
@@
-930,8
+930,8
@@
C Assign initial virtual bond lengths
vbld_inv(i)=vblinv
enddo
do i=2,nres-1
vbld_inv(i)=vblinv
enddo
do i=2,nres-1
- vbld(i+nres)=dsc(itype(i))
- vbld_inv(i+nres)=dsc_inv(itype(i))
+ vbld(i+nres)=dsc(iabs(itype(i)))
+ vbld_inv(i+nres)=dsc_inv(iabs(itype(i)))
c write (iout,*) "i",i," itype",itype(i),
c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
enddo
c write (iout,*) "i",i," itype",itype(i),
c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
enddo
@@
-1151,6
+1151,7
@@
C initial geometry.
enddo
do i=2,nres-1
omeg(i)=-120d0*deg2rad
enddo
do i=2,nres-1
omeg(i)=-120d0*deg2rad
+ if (itype(i).le.0) omeg(i)=-omeg(i)
enddo
else
if(me.eq.king.or..not.out1file)
enddo
else
if(me.eq.king.or..not.out1file)