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8/11/12 by Adam: fixed disulfide bridge problems
[unres.git]
/
source
/
unres
/
src_MD
/
parmread.F
diff --git
a/source/unres/src_MD/parmread.F
b/source/unres/src_MD/parmread.F
index
be1a193
..
62a0ddf
100644
(file)
--- a/
source/unres/src_MD/parmread.F
+++ b/
source/unres/src_MD/parmread.F
@@
-557,24
+557,26
@@
C Read of Side-chain backbone correlation parameters
C Modified 11 May 2012 by Adasko
CCC
C
C Modified 11 May 2012 by Adasko
CCC
C
- read (isccor,*,end=113,err=113) nsccortyp
- read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
+ read (isccor,*,end=1113,err=1113) nsccortyp
+ read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
- do l=1,maxinter
+ do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
do i=1,nsccortyp
do j=1,nsccortyp
- read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
+ read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),nlor_sccor(i,j)
v0ijsccor=0.0d0
si=-1.0d0
v0ijsccor=0.0d0
si=-1.0d0
+
do k=1,nterm_sccor(i,j)
do k=1,nterm_sccor(i,j)
- read (isccor,*,end=113,err=113) kk,v1sccor(k,i,j),v2sccor(k,i,j)
- v0ijsccor=v0ijsccor+si*v1sccor(k,i,j)
+ read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
+ & ,v2sccor(k,l,i,j)
+ v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
si=-si
enddo
do k=1,nlor_sccor(i,j)
si=-si
enddo
do k=1,nlor_sccor(i,j)
- read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j),
+ read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j),
& vlor2sccor(k,i,j),vlor3sccor(k,i,j)
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
& vlor2sccor(k,i,j),vlor3sccor(k,i,j)
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
@@
-592,7
+594,7
@@
cc maxinter is maximum interaction sites
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
do k=1,nterm_sccor(i,j)
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
do k=1,nterm_sccor(i,j)
- write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+ write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
enddo
write (iout,*) 'Lorenz constants'
do k=1,nlor_sccor(i,j)
enddo
write (iout,*) 'Lorenz constants'
do k=1,nlor_sccor(i,j)
@@
-963,6
+965,9
@@
c v3ss=0.0d0
goto 999
113 write (iout,*) "Error reading torsional energy parameters."
goto 999
goto 999
113 write (iout,*) "Error reading torsional energy parameters."
goto 999
+ 1113 write (iout,*)
+ & "Error reading side-chain torsional energy parameters."
+ goto 999
114 write (iout,*) "Error reading double torsional energy parameters."
goto 999
115 write (iout,*)
114 write (iout,*) "Error reading double torsional energy parameters."
goto 999
115 write (iout,*)