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Makefiles for mpich2 and some corrections to Makefiles
[unres.git]
/
source
/
unres
/
src_MD-M
/
parmread.F
diff --git
a/source/unres/src_MD-M/parmread.F
b/source/unres/src_MD-M/parmread.F
index
91b317c
..
64203a2
100644
(file)
--- a/
source/unres/src_MD-M/parmread.F
+++ b/
source/unres/src_MD-M/parmread.F
@@
-397,6
+397,7
@@
C Read torsional parameters
C
read (itorp,*,end=113,err=113) ntortyp
read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
C
read (itorp,*,end=113,err=113) ntortyp
read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
+ itortyp(ntyp1)=ntortyp+1
c write (iout,*) 'ntortyp',ntortyp
do i=1,ntortyp
do j=1,ntortyp
c write (iout,*) 'ntortyp',ntortyp
do i=1,ntortyp
do j=1,ntortyp
@@
-522,6
+523,9
@@
cc maxinter is maximum interaction sites
read (isccor,*,end=119,err=119)
&nterm_sccor(i,j),nlor_sccor(i,j)
v0ijsccor=0.0d0
read (isccor,*,end=119,err=119)
&nterm_sccor(i,j),nlor_sccor(i,j)
v0ijsccor=0.0d0
+ v0ijsccor1=0.0d0
+ v0ijsccor2=0.0d0
+ v0ijsccor3=0.0d0
si=-1.0d0
nterm_sccor(-i,j)=nterm_sccor(i,j)
nterm_sccor(-i,-j)=nterm_sccor(i,j)
si=-1.0d0
nterm_sccor(-i,j)=nterm_sccor(i,j)
nterm_sccor(-i,-j)=nterm_sccor(i,j)
@@
-562,6
+566,9
@@
cc maxinter is maximum interaction sites
endif
endif
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
endif
endif
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+ v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+ v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+ v0ijsccor3=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)
@@
-570,7
+577,10
@@
cc maxinter is maximum interaction sites
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
enddo
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
enddo
- v0sccor(i,j)=v0ijsccor
+ v0sccor(l,i,j)=v0ijsccor
+ v0sccor(l,-i,j)=v0ijsccor1
+ v0sccor(l,i,-j)=v0ijsccor2
+ v0sccor(l,-i,-j)=v0ijsccor3
enddo
enddo
enddo
enddo
enddo
enddo
@@
-600,7
+610,7
@@
cc maxinter is maximum interaction sites
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
enddo
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
enddo
- v0sccor(i,j)=v0ijsccor
+ v0sccor(l,i,j)=v0ijsccor
enddo
enddo
enddo
enddo
enddo
enddo
@@
-695,8
+705,9
@@
c ee(2,1,i)=0.0d0
c ee(1,2,i)=0.0d0
c ee(2,1,i)=ee(1,2,i)
enddo
c ee(1,2,i)=0.0d0
c ee(2,1,i)=ee(1,2,i)
enddo
+C write(iout,*) "parm", B1(1,nloctyp+1),B1(2,nloctyp+1)
if (lprint) then
if (lprint) then
- do i=1,nloctyp
+ do i=1,nloctyp+1
write (iout,*) 'Type',i
write (iout,*) 'B1'
write(iout,*) B1(1,i),B1(2,i)
write (iout,*) 'Type',i
write (iout,*) 'B1'
write(iout,*) B1(1,i),B1(2,i)