C
read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
+C print *, "tu"
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
-C write(iout,*) "I am here",ntyp1
+ write(iout,*) "I am here",ntyp1
read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
C write(iout,*) "I am herew"
do i=-ntyp1,-1
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=-ntortyp+1,ntortyp-1
do k=-ntortyp+1,ntortyp-1
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
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
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)