! ielep_nucl= 131
isidep_nucl=132
iscpp_nucl=133
-
-
+ isidep_scbase=141
+ isidep_pepbase=142
+ isidep_scpho=143
+ isidep_peppho=144
iliptranpar=60
itube=61
+! IONS
+ iion=401
#if defined(WHAM_RUN) || defined(CLUSTER)
!
! setting the mpi variables for WHAM
enddo
enddo
do i=nnt_molec(2),nct_molec(2)-1
-! print*, "inloop2",i
+ print*, "inloop2",i
call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
istart_nucl(i,1),iend_nucl(i,1),*112)
write (iout,'(i3,2(2x,2i3))') &
i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
enddo
- endif
+! endif
! lprint=.false.
write (iout,'(a)') 'Interaction array2:'
do i=iatsc_s_nucl,iatsc_e_nucl
write (iout,'(i3,2(2x,2i4))') &
i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
enddo
-
+ endif
ispp=4 !?? wham ispp=2
#ifdef MPI
! Now partition the electrostatic-interaction array
- if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
+ if (nres_molec(1).eq.0) then
+ npept=0
+ elseif (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
npept=nres_molec(1)-nnt-1
else
npept=nres_molec(1)-nnt
ijunk,ielstart_nucl(i),ielend_nucl(i),*113)
enddo ! i
113 continue
- if (iatel_s.eq.0) iatel_s=1
+ if (iatel_s_nucl.eq.0) iatel_s_nucl=1
nele_int_tot_vdw=(npept-2)*(npept-2+1)/2
! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
if (iatel_s_vdw.eq.0) iatel_s_vdw=1
15 continue
if (iatel_s.eq.0) iatel_s=1
-
+ if (iatel_s_vdw.eq.0) iatel_s_vdw=1
nele_int_tot_vdw_nucl=(npept_nucl-2)*(npept_nucl-2+1)/2
! write (iout,*) "nele_int_tot_vdw",nele_int_tot_vdw
call int_bounds(nele_int_tot_vdw_nucl,my_ele_inds_vdw_nucl,&
! write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
! & " ielend_vdw",ielend_vdw(i)
enddo ! i
- if (iatel_s_vdw.eq.0) iatel_s_vdw=1
+ if (iatel_s_vdw.eq.0) iatel_s_vdw_nucl=1
115 continue
#else
enddo ! i
114 continue
print *, "after inloop3",iatscp_s_nucl,iatscp_e_nucl
+ if (iatscp_s_nucl.eq.0) iatscp_s_nucl=1
#else
iatscp_s=nnt
iatscp_e=nct_molec(1)-1
ibond_nucl_start=ibond_nucl_start+nnt_molec(2)-1
ibond_nucl_end=ibond_nucl_end+nnt_molec(2)-1
print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
+ if (nres_molec(2).ne.0) then
print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
call int_bounds(nct_molec(2)-nnt_molec(2),ibondp_nucl_start,ibondp_nucl_end)
ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)
ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)
+ else
+ ibondp_nucl_start=1
+ ibondp_nucl_end=0
+ endif
print *,"NUCLibond2",ibondp_nucl_start,ibondp_nucl_end
!-----------------------------------------------------------------------------
subroutine setup_var
- integer :: i
+ integer :: i,mnum
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
nvar=ntheta+nphi
nside=0
do i=2,nres-1
+ mnum=molnum(i)
+ write(iout,*) "i",molnum(i)
#ifdef WHAM_RUN
if (itype(i,1).ne.10) then
#else
- if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
+ if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
#endif
nside=nside+1
ialph(i,1)=nvar+nside