igeom= 8
intin= 9
ithep= 11
+ ithep_pdb=51
irotam=12
+ irotam_pdb=52
itorp= 13
itordp= 23
ielep= 14
sigii(i)=0.0D0
rr0(i)=0.0D0
a0thet(i)=0.0D0
- do j=1,2
- athet(j,i)=0.0D0
- bthet(j,i)=0.0D0
+ do j=1,2
+ do ichir1=-1,1
+ do ichir2=-1,1
+ athet(j,i,ichir1,ichir2)=0.0D0
+ bthet(j,i,ichir1,ichir2)=0.0D0
+ enddo
+ enddo
enddo
do j=0,3
polthet(j,i)=0.0D0
enddo
nlob(ntyp1)=0
dsc(ntyp1)=0.0D0
- do i=1,maxtor
- itortyp(i)=0
- do j=1,maxtor
- do k=1,maxterm
- v1(k,j,i)=0.0D0
- v2(k,j,i)=0.0D0
+ do i=-maxtor,maxtor
+ itortyp(i)=0
+ do iblock=1,2
+ do j=-maxtor,maxtor
+ do k=1,maxterm
+ v1(k,j,i,iblock)=0.0D0
+ v2(k,j,i,iblock)=0.0D0
enddo
enddo
+ enddo
enddo
+ do iblock=1,2
+ do i=-maxtor,maxtor
+ do j=-maxtor,maxtor
+ do k=-maxtor,maxtor
+ do l=1,maxtermd_1
+ v1c(1,l,i,j,k,iblock)=0.0D0
+ v1s(1,l,i,j,k,iblock)=0.0D0
+ v1c(2,l,i,j,k,iblock)=0.0D0
+ v1s(2,l,i,j,k,iblock)=0.0D0
+ enddo !l
+ do l=1,maxtermd_2
+ do m=1,maxtermd_2
+ v2c(m,l,i,j,k,iblock)=0.0D0
+ v2s(m,l,i,j,k,iblock)=0.0D0
+ enddo !m
+ enddo !l
+ enddo !k
+ enddo !j
+ enddo !i
+ enddo !iblock
do i=1,maxres
itype(i)=0
itel(i)=0
ihpb(i)=0
jhpb(i)=0
enddo
+ do i=1,maxres
+ dyn_ss_mask(i)=.false.
+ enddo
C
C Initialize timing.
C
include 'COMMON.WEIGHTS'
include 'COMMON.FFIELD'
data restyp /
+ &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
+ &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
&'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
&'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
data onelet /
+ &'z','p','k','r','h','d','e','n','q','s','t','g',
+ &'a','y','w','v','l','i','f','m','c','x',
&'C','M','F','I','L','V','W','Y','A','G','T',
&'S','Q','N','E','D','H','R','K','P','X'/
data potname /'LJ','LJK','BP','GB','GBV'/
cd & (ihpb(i),jhpb(i),i=1,nss)
do i=nnt,nct-1
scheck=.false.
+ if (dyn_ss) go to 10
do ii=1,nss
if (ihpb(ii).eq.i+nres) then
scheck=.true.
nint_gr(i)=1
istart(i,1)=i+1
iend(i,1)=nct
- ind_scint=int_scint+nct-i
+ ind_scint=ind_scint+nct-i
#endif
endif
#ifdef MPL
endif
enddo ! i
#endif
- if (lprint) then
+ if (lprint) then
write (iout,'(a)') 'SC-p interaction array:'
do i=iatscp_s,iatscp_e
write (iout,'(i3,2(2x,2i3))')
call int_bounds(nct-nnt-2,iphi_start,iphi_end)
iphi_start=iphi_start+nnt+2
iphi_end=iphi_end+nnt+2
+ call int_bounds(nres-3,itau_start,itau_end)
+ itau_start=itau_start+3
+ itau_end=itau_end+3
if (lprint) then
write (iout,*) 'Processor:',MyID,
& ' loc_start',loc_start,' loc_end',loc_end,
ithet_end=nres
iphi_start=nnt+3
iphi_end=nct
+ itau_start=4
+ itau_end=nres
#endif
return
end