icsa_in=40
crc for ifc error 118
icsa_pdb=42
+ itorkcc=43
+ ithetkcc=44
C Lipidic input file for parameters range 60-79
iliptranpar=60
C input file for transfer sidechain and peptide group inside the
enddo
do i=1,ntyp
do j=1,ntyp
- aa(i,j)=0.0D0
- bb(i,j)=0.0D0
+ aa_aq(i,j)=0.0D0
+ bb_aq(i,j)=0.0D0
+ aa_lip(i,j)=0.0D0
+ bb_lip(i,j)=0.0D0
augm(i,j)=0.0D0
sigma(i,j)=0.0D0
r0(i,j)=0.0D0
jhpb(i)=0
enddo
C Initialize correlation arrays
- do i=-maxtor,maxtor
+ do i=1,maxres
do k=1,2
b1(k,i)=0.0
b2(k,i)=0.0
b1tilde(k,i)=0.0
c b2tilde(k,i)=0.0
do j=1,2
+C CC(j,k,i)=0.0
+C Ctilde(j,k,i)=0.0
+C DD(j,k,i)=0.0
+C Dtilde(j,k,i)=0.0
+ EE(j,k,i)=0.0
+ enddo
+ enddo
+ enddo
+ do i=-maxtor,maxtor
+ do k=1,2
+ do j=1,2
CC(j,k,i)=0.0
Ctilde(j,k,i)=0.0
DD(j,k,i)=0.0
Dtilde(j,k,i)=0.0
- EE(j,k,i)=0.0
enddo
- enddo
+ enddo
enddo
C
C Initialize timing.
itask_cont_from(i)=fg_rank
itask_cont_to(i)=fg_rank
enddo
- lprint=.false.
+ lprint=energy_dec
if (lprint)
&write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
iatsc_s=nnt
iatsc_e=nct-1
#endif
+ if (iatsc_s.eq.0) iatsc_s=1
#ifdef MPI
if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
& ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
endif
enddo ! i
#endif
+ if (iatscp_s.eq.0) iatscp_s=1
if (lprint) then
write (iout,'(a)') 'SC-p interaction array:'
do i=iatscp_s,iatscp_e
else
call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
endif
+ if (ntheta_constr.eq.0) then
+ ithetaconstr_start=1
+ ithetaconstr_end=0
+ else
+ call int_bounds
+ & (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
+ endif
c nsumgrad=(nres-nnt)*(nres-nnt+1)/2
c nlen=nres-nnt+1
nsumgrad=(nres-nnt)*(nres-nnt+1)/2
& ' ivec_start',ivec_start,' ivec_end',ivec_end,
& ' iset_start',iset_start,' iset_end',iset_end,
& ' idihconstr_start',idihconstr_start,' idihconstr_end',
- & idihconstr_end
+ & idihconstr_end,
+ & ' ithetaconstr_start',ithetaconstr_start,' ithetaconstr_end',
+ & ithetaconstr_end
+
write (*,*) 'Processor:',fg_rank,myrank,' igrad_start',
& igrad_start,' igrad_end',igrad_end,' ngrad_start',ngrad_start,
& ' ngrad_end',ngrad_end
iphi1_end=nres
idihconstr_start=1
idihconstr_end=ndih_constr
+ ithetaconstr_start=1
+ ithetaconstr_end=ntheta_constr
iphid_start=iphi_start
iphid_end=iphi_end-1
itau_start=4
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt
- ibondp_end=nct-1
+C ibondp_end=nct-1
+ ibondp_end=nct
ivec_start=1
ivec_end=nres-1
iset_start=3