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adding of sccor am1 parameter file
[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
648b65b
..
bfb4c22
100644
(file)
--- a/
source/unres/src_MD/parmread.F
+++ b/
source/unres/src_MD/parmread.F
@@
-210,6
+210,7
@@
C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
C
read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
C
read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
+C print *, "tu"
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
do i=-ntyp1,-1
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
do i=-ntyp1,-1
@@
-249,6
+250,7
@@
c VAR:ntethtyp is type of theta potentials type currently 0=glycine
c VAR:1=non-glicyne non-proline 2=proline
c VAR:negative values for D-aminoacid
do i=0,nthetyp
c VAR:1=non-glicyne non-proline 2=proline
c VAR:negative values for D-aminoacid
do i=0,nthetyp
+C print *,i
do j=-nthetyp,nthetyp
do k=-nthetyp,nthetyp
read (ithep,'(6a)',end=111,err=111) res1
do j=-nthetyp,nthetyp
do k=-nthetyp,nthetyp
read (ithep,'(6a)',end=111,err=111) res1
@@
-646,11
+648,11
@@
C
do j=1,ntortyp
do k=1,ntortyp
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
do j=1,ntortyp
do k=1,ntortyp
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
-c write (iout,*) "OK onelett",
-c & i,j,k,t1,t2,t3
+ write (iout,*) "OK onelett",
+ & i,j,k,t1,t2,t3
- if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
- & .or. t3.ne.toronelet(k)) then
+ if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
+ & .or. t3.ne.onelett(k)) then
write (iout,*) "Error in double torsional parameter file",
& i,j,k,t1,t2,t3
#ifdef MPI
write (iout,*) "Error in double torsional parameter file",
& i,j,k,t1,t2,t3
#ifdef MPI
@@
-707,6
+709,7
@@
c & i,j,k,t1,t2,t3
enddo
enddo
enddo
enddo
enddo
enddo
+ enddo
endif
#endif
C Read of Side-chain backbone correlation parameters
endif
#endif
C Read of Side-chain backbone correlation parameters
@@
-728,6
+731,7
@@
cc maxinter is maximum interaction sites
do j=1,nsccortyp
read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
& nlor_sccor(i,j)
do j=1,nsccortyp
read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
& nlor_sccor(i,j)
+ print *,i,j,l
v0ijsccor=0.0d0
v0ijsccor1=0.0d0
v0ijsccor2=0.0d0
v0ijsccor=0.0d0
v0ijsccor1=0.0d0
v0ijsccor2=0.0d0
@@
-771,8
+775,8
@@
cc maxinter is maximum interaction sites
endif
endif
endif
endif
endif
endif
- read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
- & ,v2sccor(k,l,i,j)
+C read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
+C & ,v2sccor(k,l,i,j)
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
@@
-865,8
+869,8
@@
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
B1tilde(1,i) = b(3)
B1tilde(2,i) =-b(5)
c b1(2,i)=0.0d0
B1tilde(1,i) = b(3)
B1tilde(2,i) =-b(5)
- B1tilde(1,-i) =-b(3)
- B1tilde(2,-i) =b(5)
+C B1tilde(1,-i) =-b(3)
+C B1tilde(2,-i) =b(5)
c b1tilde(1,i)=0.0d0
c b1tilde(2,i)=0.0d0
B2(1,i) = b(2)
c b1tilde(1,i)=0.0d0
c b1tilde(2,i)=0.0d0
B2(1,i) = b(2)