C
if (lprint) then
write (iout,'(//a)') 'Parameter of virtual-bond-angle potential'
+ do iblock=1,2
do i=1,nthetyp+1
do j=1,nthetyp+1
do k=1,nthetyp+1
enddo
enddo
enddo
+ enddo
call flush(iout)
endif
c write (2,*) "Start reading THETA_PDB",ithep_pdb
close (itorp)
if (lprint) then
write (iout,'(/a/)') 'Torsional constants:'
+ do iblock=1,2
do i=1,ntortyp
do j=1,ntortyp
write (iout,*) 'ityp',i,' jtyp',j
enddo
enddo
enddo
+ enddo
endif
C
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
enddo
- v0sccor(i,j,iblock)=v0ijsccor
+ v0sccor(l,i,j)=v0ijsccor
enddo
enddo
enddo
#endif
if (lprint) then
write (iout,'(/a/)') 'Torsional constants:'
+ do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
write (iout,*) 'ityp',i,' jtyp',j
enddo
enddo
enddo
+ enddo
endif
C
write (iout,*) 'Type',i
write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
endif
-c B1(1,i) = b(3)
-c B1(2,i) = b(5)
-c B1(1,-i) = b(3)
-c B1(2,-i) = -b(5)
+ b(3,-i)= b(3,i)
+ b(5,-i)=-b(5,i)
+ b(4,-i)=-b(4,i)
+ b(2,-i)= b(2,i)
+ B1(1,i) = b(3,i)
+ B1(2,i) = b(5,i)
+ B1(1,-i) = b(3,i)
+ B1(2,-i) = -b(5,i)
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
-c B1tilde(1,i) = b(3)
-c B1tilde(2,i) =-b(5)
-c B1tilde(1,-i) =-b(3)
-c B1tilde(2,-i) =b(5)
+ B1tilde(1,i) = b(3,i)
+ B1tilde(2,i) =-b(5,i)
+ B1tilde(1,-i) =-b(3,i)
+ B1tilde(2,-i) =b(5,i)
c b1tilde(1,i)=0.0d0
c b1tilde(2,i)=0.0d0
-c B2(1,i) = b(2)
-c B2(2,i) = b(4)
-c B2(1,-i) =b(2)
-c B2(2,-i) =-b(4)
-
+ B2(1,i) = b(2,i)
+ B2(2,i) = b(4,i)
+ B2(1,-i) =b(2,i)
+ B2(2,-i) =-b(4,i)
c b2(1,i)=0.0d0
c b2(2,i)=0.0d0
CC(1,1,i)= b(7,i)