C correlation energies.
C
read (isccor,*,end=119,err=119) nterm_sccor
- do i=1,20
- do j=1,20
+ do i=1,ntyp
+ do j=1,ntyp
read (isccor,'(a)')
do k=1,nterm_sccor
read (isccor,*,end=119,err=119) kk,v1sccor(k,i,j),
close (isccor)
if (lprint) then
write (iout,'(/a/)') 'Torsional constants of SCCORR:'
- do i=1,20
- do j=1,20
+ do i=1,ntyp
+ do j=1,ntyp
write (iout,*) 'ityp',i,' jtyp',j
do k=1,nterm_sccor
write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
C
C Define the SC-p interaction constants (hard-coded; old style)
C
- do i=1,20
+ do i=1,ntyp
C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
C helix formation)
c aad(i,1)=0.3D0*4.0D0**12
if (lprint) then
write (iout,*) "Parameters of SC-p interactions:"
- do i=1,20
+ do i=1,ntyp
write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
& eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
enddo