icsa_in=40
crc for ifc error 118
icsa_pdb=42
+C Lipidic input file for parameters range 60-79
+ iliptranpar=60
+C input file for transfer sidechain and peptide group inside the
+C lipidic environment if lipid is implicite
+
+C DNA input files for parameters range 80-99
+C Suger input files for parameters range 100-119
+C All-atom input files for parameters range 120-149
C
C Set default weights of the energy terms.
C
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.
cd & (ihpb(i),jhpb(i),i=1,nss)
do i=nnt,nct-1
scheck=.false.
+ if (dyn_ss) goto 10
do ii=1,nss
if (ihpb(ii).eq.i+nres) then
scheck=.true.
call int_bounds(nct-nnt,ibondp_start,ibondp_end)
ibondp_start=ibondp_start+nnt
ibondp_end=ibondp_end+nnt
+ call int_bounds(nres,ilip_start,ilip_end)
+ ilip_start=ilip_start
call int_bounds1(nres-1,ivec_start,ivec_end)
c print *,"Processor",myrank,fg_rank,fg_rank1,
c & " ivec_start",ivec_start," ivec_end",ivec_end
iset_end=nres+1
iint_start=2
iint_end=nres-1
+ ilip_start=1
+ ilip_end=nres
#endif
return
end