use names
!-----------------------------------------------------------------------------
! Max. number of energy intervals
- integer,parameter :: max_ene=21 !10
+ integer,parameter :: max_ene=49 !10
!-----------------------------------------------------------------------------
! Maximum number of terms in SC bond-stretching potential
integer,parameter :: maxbondterm=3
wscloc,wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,&
wturn6,wvdwpp,wliptran,wshield,lipscale,wtube, &
wbond_nucl,wang_nucl,wcorr_nucl,wcorr3_nucl,welpp,wtor_nucl,&
- wtor_d_nucl,welsb,wsbloc,wvdwsb,welpsb,wvdwpsb
+ wtor_d_nucl,welsb,wsbloc,wvdwsb,welpsb,wvdwpp_nucl,wvdwpsb,wcatprot,&
+ wcatcat,wscbase,wpepbase,wscpho,wpeppho
#ifdef CLUSTER
real(kind=8) :: scalscp
#endif
real(kind=8),dimension(:,:),allocatable :: ael6_nucl,&
ael3_nucl,ael32_nucl,ael63_nucl
integer :: expon,expon2, nnt,nct,itypro
+ integer,dimension(5) :: nnt_molec,nct_molec
integer,dimension(:,:),allocatable :: istart,iend !(maxres,maxint_gr)
integer,dimension(:),allocatable :: nint_gr,itel,&
ielstart,ielend,ielstart_vdw,ielend_vdw,nscp_gr !(maxres)
ilip_start,ilip_end,itube_start,itube_end
integer :: ibond_nucl_start,ibond_nucl_end,iphi_nucl_start,&
iphi_nucl_end,iphid_nucl_start,iphid_nucl_end,&
- ibondp_nucl_start,ibondp_nucl_end,ithet_nucl_start,ithet_nucl_end
+ ibondp_nucl_start,ibondp_nucl_end,ithet_nucl_start,ithet_nucl_end,&
+ loc_start_nucl,loc_end_nucl
integer,dimension(:),allocatable :: ibond_displ,ibond_count,&
ithet_displ,ithet_count,iphi_displ,iphi_count,iphi1_displ,&
iphi1_count,ivec_displ,ivec_count,iset_displ,iset_count,&
! Parameters of the SC rotamers (local) term
! common/scrot/
real(kind=8),dimension(:,:),allocatable :: sc_parmin !(maxsccoef,ntyp)
+ real(kind=8),dimension(:,:),allocatable :: sc_parmin_nucl !(maxsccoef,ntyp)
+
!-----------------------------------------------------------------------------
! common.torcnstr
! common /torcnstr/
integer,dimension(:),allocatable :: idih_constr,idih_nconstr,itheta_constr !(maxdih_constr)
integer :: idihconstr_start,idihconstr_end, &
ithetaconstr_start,ithetaconstr_end
- real(kind=8) :: ftors
+! real(kind=8) :: ftors
real(kind=8),dimension(:),allocatable :: drange,theta_constr0,theta_drange !(maxdih_constr)
- real(kind=8),dimension(:),allocatable :: phi0 !(maxdih_constr)
+ real(kind=8),dimension(:),allocatable :: phi0,ftors !(maxdih_constr)
real(kind=8),dimension(:),allocatable :: for_thet_constr !(maxdih_constr)
!-----------------------------------------------------------------------------
! AFM
real(kind=8) :: distafminit,forceAFMconst,velAFMconst
integer :: afmend,afmbeg
+ real(kind=8),dimension(:,:), allocatable :: catprm
+
+ real(kind=8),dimension(:,:), allocatable :: eps_scbase, &
+ sigma_scbase, &
+ sigmap1_scbase,sigmap2_scbase, &
+ dhead_scbasei, dhead_scbasej, epshead_scbase,&
+ sig0head_scbase, rborn_scbasei,rborn_scbasej,alphapol_scbase,epsintab_scbase,&
+ aa_scbase,bb_scbase
+ real(kind=8),dimension(:,:,:), allocatable :: alphasur_scbase, &
+ wdipdip_scbase,wqdip_scbase,chi_scbase,chipp_scbase,chis_scbase
+ real(kind=8),dimension(:), allocatable :: eps_pepbase, &
+ sigma_pepbase, &
+ sigmap1_pepbase,sigmap2_pepbase,&
+ aa_pepbase,bb_pepbase
+ real(kind=8),dimension(:,:), allocatable :: alphasur_pepbase, &
+ wdipdip_pepbase,chi_pepbase,chipp_pepbase,chis_pepbase
+ real(kind=8),dimension(:), allocatable :: eps_scpho, &
+ sigma_scpho, &
+ sigmap1_scpho,sigmap2_scpho,&
+ aa_scpho,bb_scpho,wqq_scpho,epsintab_scpho,alphapol_scpho,&
+ rborn_scphoi,rborn_scphoj,dhead_scphoi,alphi_scpho
+ real(kind=8),dimension(:,:), allocatable :: alphasur_scpho, &
+ chi_scpho,chipp_scpho,chis_scpho, &
+ wqdip_scpho
+ real(kind=8) ,dimension(4) :: alphasur_peppho
+ real(kind=8) ,dimension(2) :: wqdip_peppho
+ real(kind=8) :: eps_peppho,sigma_peppho,sigmap1_peppho,sigmap2_peppho, &
+ aa_peppho,bb_peppho
end module energy_data