module energy_data
!-----------------------------------------------------------------------------
      use names
!-----------------------------------------------------------------------------
! Max. number of energy intervals
      integer,parameter :: max_ene=49 !10
!-----------------------------------------------------------------------------
! Maximum number of terms in SC bond-stretching potential
      integer,parameter :: maxbondterm=3
!-----------------------------------------------------------------------------
! Max. number of derivatives of virtual-bond and side-chain vectors in theta
! or phi.
      integer :: maxdim
!-----------------------------------------------------------------------------
! Max. number of contacts per residue
      integer :: maxconts
      integer,parameter :: maxcontsshi=50
!-----------------------------------------------------------------------------
! Max. number of SC contacts
      integer :: maxcont
! Maximum number of valence and torsional in rigorous approach
      integer,parameter :: maxtor_kcc=6
      integer,parameter :: maxval_kcc=6
      integer,parameter :: maxang_kcc=36

!-----------------------------------------------------------------------------
! commom.contacts
!      common /contacts/
      integer :: ncont,ncont_ref
      integer,dimension(:,:),allocatable :: icont,icont_ref !(2,maxcont)
!#ifdef WHAM_RUN
!      integer,dimension(:),allocatable :: nsccont_frag_ref !(mmaxfrag) !wham
!      integer,dimension(:,:,:),allocatable :: isccont_frag_ref !(2,maxcont,mmaxfrag) !wham
!#endif
! 12/13/2008 (again Poland-Jaruzel war anniversary)
!   RE: Parallelization of 4th and higher order loc-el correlations
!      common /contdistrib/
      integer,dimension(:),allocatable :: iat_sent !(maxres)
! iat_sent - zainicjowane w initialize_p.F;
      integer,dimension(:,:,:),allocatable :: iint_sent,iint_sent_local !(4,maxres,maxres)
      integer,dimension(:,:),allocatable :: iturn3_sent,iturn4_sent,&
       iturn3_sent_local,iturn4_sent_local	!(4,maxres),
      integer,dimension(:),allocatable :: itask_cont_from,itask_cont_to !(0:max_fg_procs-1),
      integer :: nat_sent,ntask_cont_from,ntask_cont_to
!-----------------------------------------------------------------------------
! commom.deriv;
!      common /derivat/ 
      real(kind=8),dimension(:,:),allocatable :: dcdv,dxdv !(6,maxdim)
      real(kind=8),dimension(:,:),allocatable :: dxds !(6,maxres)
      real(kind=8),dimension(:,:,:),allocatable :: gradx,gradc !(3,maxres,2)
      real(kind=8),dimension(:,:),allocatable :: gvdwx !(3,maxres)
      real(kind=8),dimension(:,:),allocatable :: gloc,gloc_x !(maxvar,2)   ,gloc_x  !!! nie używane
      real(kind=8),dimension(:,:,:),allocatable :: dtheta	!(3,2,maxres)
      real(kind=8),dimension(:,:,:),allocatable :: dphi,dalpha,domega !(3,3,maxres)
      integer :: nfl,icg

!      common /derivat/   wham
      logical :: calc_grad
!      common /mpgrad/
      integer :: igrad_start,igrad_end
      integer,dimension(:),allocatable :: jgrad_start,jgrad_end !(maxres)
!-----------------------------------------------------------------------------
! The following COMMON block selects the type of the force field used in
! calculations and defines weights of various energy terms.
! 12/1/95 wcorr added
!-----------------------------------------------------------------------------
! common.ffield
!      common /ffield/
      integer :: n_ene_comp
      integer :: rescale_mode
      real(kind=8) :: wsc,wscp,welec,wbond,wstrain,wtor,wtor_d,wang,&
       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,wvdwpp_nucl,wvdwpsb,wcatprot,&
       wcatcat,wscbase,wpepbase,wscpho,wpeppho,wdihc
#ifdef CLUSTER
      real(kind=8) :: scalscp
#endif
      real(kind=8),dimension(:),allocatable :: weights !(n_ene)
      real(kind=8) :: temp0,scal14,cutoff_corr,delt_corr,r0_corr
      integer :: ipot,ipot_nucl
!      common /potentials/
      character(len=3),dimension(5) :: potname = &
        (/'LJ ','LJK','BP ','GB ','GBV'/)
!-----------------------------------------------------------------------------
! wlong,welec,wtor,wang,wscloc are the weight of the energy terms 
! corresponding to side-chain, electrostatic, torsional, valence-angle,
! and local side-chain terms.
!
! IPOT determines which SC...SC interaction potential will be used:
! 1 - LJ:  2n-n Lennard-Jones
! 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones) 
! 3 - BP;  Berne-Pechukas (angular dependence)
! 4 - GB;  Gay-Berne (angular dependence)
! 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
!-----------------------------------------------------------------------------
! common.interact
!      common /interact/
      real(kind=8),dimension(:,:),allocatable :: aa_aq,bb_aq,augm,aa_lip,bb_lip !(ntyp,ntyp)
      real(kind=8),dimension(:),allocatable :: sc_aa_tube_par,sc_bb_tube_par,&
       acavtub,bcavtub,ccavtub,dcavtub,tubetranene
      real(kind=8),dimension(:,:),allocatable :: aa_nucl,bb_nucl
      real(kind=8) :: acavtubpep,bcavtubpep,ccavtubpep,dcavtubpep, &
      tubetranenepep,pep_aa_tube,pep_bb_tube,tubeR0
      real(kind=8),dimension(3) :: tubecenter
      real(kind=8),dimension(:,:),allocatable :: aad,bad !(ntyp,2)
      real(kind=8),dimension(2,2) :: app,bpp,ael6,ael3
      real(kind=8),dimension(:),allocatable :: aad_nucl,bad_nucl !(ntyp,2)
      real(kind=8),dimension(2,2) :: app_nucl,bpp_nucl
      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)
      integer,dimension(:,:),allocatable :: istart_nucl,iend_nucl !(maxres,maxint_gr)
      integer,dimension(:),allocatable :: nint_gr_nucl,itel_nucl,&
       ielstart_nucl,ielend_nucl,ielstart_vdw_nucl,ielend_vdw_nucl,nscp_gr_nucl !(maxres)
      integer,dimension(:,:),allocatable :: iscpstart_nucl,iscpend_nucl !(maxres,maxint_gr)

      integer,dimension(:),allocatable :: istype,molnum
      integer,dimension(:,:),allocatable :: itype ! now itype has more molecule types
      integer,dimension(:,:),allocatable :: iscpstart,iscpend !(maxres,maxint_gr)
      integer :: iatsc_s,iatsc_e,iatel_s,iatel_e,iatel_s_vdw,&
       iatel_e_vdw,iatscp_s,iatscp_e,ispp,iscp
      integer :: iatsc_s_nucl,iatsc_e_nucl,iatel_s_nucl,iatel_e_nucl,&
       iatel_s_vdw_nucl,iatel_e_vdw_nucl,iatscp_s_nucl,iatscp_e_nucl,&
       ispp_nucl,iscp_nucl

! 12/1/95 Array EPS included in the COMMON block.
!      common /body/
      real(kind=8),dimension(:,:),allocatable :: sigma !(0:ntyp1,0:ntyp1)
      real(kind=8),dimension(:,:),allocatable :: eps,epslip,sigmaii,&
       rs0,chi,r0,r0e	!(ntyp,ntyp) r0e !!! nie używane
      real(kind=8),dimension(:),allocatable :: chip,alp,sigma0,&
       sigii,rr0	!(ntyp)
      real(kind=8),dimension(2,2) :: rpp,epp,elpp6,elpp3
      real(kind=8),dimension(:,:),allocatable :: sigma_nucl !(0:ntyp1,0:ntyp1)
      real(kind=8),dimension(:,:),allocatable :: eps_nucl,sigmaii_nucl,&
       chi_nucl,r0_nucl, chip_nucl   !(ntyp,ntyp) r0e !!! nie używane
      real(kind=8),dimension(:),allocatable :: alp_nucl,sigma0_nucl,&
       sigii_nucl,rr0_nucl        !(ntyp)
      real(kind=8),dimension(2,2) :: rpp_nucl,epp_nucl
      real(kind=8),dimension(:,:),allocatable ::elpp6_nucl,&
       elpp3_nucl,elpp32_nucl,elpp63_nucl
      real(kind=8):: r0pp,epspp,AEES,BEES

      real(kind=8),dimension(:,:),allocatable :: r0d,eps_scp,rscp !(ntyp,2)  r0d  !!! nie używane
      real(kind=8),dimension(:),allocatable :: eps_scp_nucl,rscp_nucl!(ntyp,2)  r0d  !!! nie używane

! 12/5/03 modified 09/18/03 Bond stretching parameters.
!      common /stretch/
      real(kind=8) :: vbldp0,akp,distchainmax,vbldpDUM
      real(kind=8),dimension(:,:),allocatable :: vbldsc0,aksc,abond0 !(maxbondterm,ntyp)
      real(kind=8) :: vbldp0_nucl,akp_nucl
      real(kind=8),dimension(:,:),allocatable :: vbldsc0_nucl,&
       aksc_nucl,abond0_nucl !(maxbondterm,ntyp)

      integer,dimension(:),allocatable :: nbondterm	!(ntyp)
      integer,dimension(:),allocatable :: nbondterm_nucl     !(ntyp)

!-----------------------------------------------------------------------------
! common.local
! Parameters of ab initio-derived potential of virtual-bond-angle bending
!      common /theta_abinitio/
      integer :: nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,&
       ndouble,nntheterm
      integer,dimension(:),allocatable :: ithetyp !(-ntyp1:ntyp1)
      integer,dimension(:,:),allocatable :: nstate !(-ntyp1:ntyp1)
      real(kind=8),dimension(:,:,:,:),allocatable :: aa0thet
!(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
      real(kind=8),dimension(:,:,:,:,:),allocatable :: aathet
      real(kind=8),dimension(:,:,:,:,:,:),allocatable :: bbthet,&
       ccthet,ddthet,eethet
!(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
      real(kind=8),dimension(:,:,:,:,:,:,:),allocatable :: ffthet,ggthet

!-----------nucleic acid parameters--------------------------
      integer :: nthetyp_nucl,ntheterm_nucl,ntheterm2_nucl,&
      ntheterm3_nucl,nsingle_nucl,&
       ndouble_nucl,nntheterm_nucl
      integer,dimension(:),allocatable :: ithetyp_nucl !(-ntyp1:ntyp1)
      real(kind=8),dimension(:,:,:),allocatable :: aa0thet_nucl
!(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
      real(kind=8),dimension(:,:,:,:),allocatable :: aathet_nucl
      real(kind=8),dimension(:,:,:,:,:),allocatable :: bbthet_nucl,&
       ccthet_nucl,ddthet_nucl,eethet_nucl
!(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
      real(kind=8),dimension(:,:,:,:,:,:),allocatable :: ffthet_nucl,ggthet_nucl

!(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
! Parameters of the virtual-bond-angle probability distribution
!      common /thetas/ 
      real(kind=8),dimension(:),allocatable :: a0thet,theta0,&
       sig0,sigc0	!(-ntyp:ntyp)
      real(kind=8),dimension(:,:,:,:),allocatable :: athet,bthet !(2,-ntyp:ntyp,-1:1,-1:1)
      real(kind=8),dimension(:,:),allocatable :: polthet	!(0:3,-ntyp:ntyp)
      real(kind=8),dimension(:,:),allocatable :: gthet	!(3,-ntyp:ntyp)
! Parameters of the side-chain probability distribution
!      common /sclocal/
      real(kind=8),dimension(:),allocatable :: dsc,dsc_inv,dsc0 !(ntyp1)
      real(kind=8),dimension(:,:),allocatable :: bsc !(maxlob,ntyp)
      real(kind=8),dimension(:,:,:),allocatable :: censc !(3,maxlob,-ntyp:ntyp)
      real(kind=8),dimension(:,:,:,:),allocatable :: gaussc !(3,3,maxlob,-ntyp:ntyp)
      integer,dimension(:),allocatable :: nlob !(ntyp1)
! Virtual-bond lenghts
!      common /peptbond/
      real(kind=8) :: vbl,vblinv,vblinv2,vbl_cis,vbl0
!      common /indices/
      integer :: loc_start,loc_end,ithet_start,ithet_end,iphi_start,&
       iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,&
       ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,&
       iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,&
       iint_end,iphi1_start,iphi1_end,itau_start,itau_end,&
       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,&
        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,&
       iint_count,iint_displ	!(0:max_fg_procs-1)
!-----------------------------------------------------------------------------
! common.MD
!      common /mdgrad/
      real(kind=8),dimension(:,:),allocatable :: gcart,gxcart !(3,0:MAXRES)
      real(kind=8),dimension(:,:),allocatable :: gradcag,gradxag !(3,MAXRES)  !!! nie używane
!      common /back_constr/
      integer :: nfrag_back
      real(kind=8) :: uconst_back
      real(kind=8),dimension(:),allocatable :: utheta,ugamma,uscdiff !(maxfrag_back)
      real(kind=8),dimension(:,:,:),allocatable :: wfrag_back !(3,maxfrag_back,maxprocs/20)
      integer,dimension(:,:,:),allocatable :: ifrag_back !(3,maxfrag_back,maxprocs/20)
!      common /qmeas/ in module geometry
!-----------------------------------------------------------------------------
! common.sbridge
!      common /sbridge/
      real(kind=8) :: ss_depth,ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss
      integer :: ns,nss,nfree
      integer,dimension(:),allocatable :: iss	!(maxss)
!      common /links/
      real(kind=8),dimension(:),allocatable :: dhpb,forcon,dhpb1,fordepth !(maxdim) !el dhpb1 !!! nie używane
      integer :: nhpb
      integer,dimension(:),allocatable :: ihpb,jhpb,ibecarb !(maxdim) !el ibecarb !!! nie używane
!      common /restraints/
      real(kind=8) :: weidis
!      common /links_split/
      integer :: link_start,link_end
!      common /dyn_ssbond/
      real(kind=8) :: Ht,atriss,btriss,ctriss,dtriss
      integer,dimension(:),allocatable :: idssb,jdssb !(maxdim)
      logical :: dyn_ss
      logical,dimension(:),allocatable :: dyn_ss_mask !(maxres)
!-----------------------------------------------------------------------------
! common.sccor
! Parameters of the SCCOR term
!      common/sccor/
      real(kind=8),dimension(:,:,:,:),allocatable :: v1sccor,v2sccor !(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp)
      real(kind=8),dimension(:,:,:),allocatable :: v0sccor !(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp)
      integer :: nsccortyp
      integer,dimension(:),allocatable :: isccortyp !(-ntyp:ntyp)
      integer,dimension(:,:),allocatable :: nterm_sccor,nlor_sccor !(-ntyp:ntyp,-ntyp:ntyp)
      real(kind=8),dimension(:,:,:),allocatable :: vlor1sccor,&
       vlor2sccor,vlor3sccor	!(maxterm_sccor,20,20)
      real(kind=8),dimension(:,:,:),allocatable :: gloc_sc !(3,0:maxres2,10)
      real(kind=8),dimension(:,:,:,:),allocatable :: dtauangle !(3,3,3,maxres2)
!-----------------------------------------------------------------------------
! common.scrot
! 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 :: ndih_constr,ndih_nconstr,ntheta_constr
      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),dimension(:),allocatable :: drange,theta_constr0,theta_drange !(maxdih_constr)
      real(kind=8),dimension(:),allocatable :: phi0,ftors !(maxdih_constr)
      real(kind=8),dimension(:),allocatable :: for_thet_constr !(maxdih_constr)

!-----------------------------------------------------------------------------
! common.torsion
! Torsional constants of the rotation about virtual-bond dihedral angles
!      common/torsion/
      real(kind=8),dimension(:,:,:),allocatable :: v0 !(-maxtor:maxtor,-maxtor:maxtor,2)
#ifdef CRYST_TOR
      real(kind=8),dimension(:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor)
#else
      real(kind=8),dimension(:,:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
#endif
      real(kind=8),dimension(:,:,:),allocatable :: vlor1 !(maxlor,-maxtor:maxtor,-maxtor:maxtor)
      real(kind=8),dimension(:,:,:),allocatable :: vlor2,vlor3 !(maxlor,maxtor,maxtor)
      integer,dimension(:),allocatable :: itortyp !(-ntyp1:ntyp1)
      integer,dimension(:,:,:),allocatable :: nterm,nlor !(-maxtor:maxtor,-maxtor:maxtor,2)
! ---- for rigorous approach
      integer :: ntortyp,nterm_old
!      integer nloctyp
      integer,dimension(:,:),allocatable :: nterm_kcc_Tb,nterm_kcc
      integer,dimension(:),allocatable :: iloctyp,itype2loc
      real(kind=8),dimension(:,:,:,:,:),allocatable :: v1_kcc,v2_kcc
      real(kind=8),dimension(:,:),allocatable :: v1bend_chyb
      integer,dimension(:),allocatable :: nbend_kcc_Tb
!------torsion nucleic
      real(kind=8),dimension(:,:),allocatable :: v0_nucl !(-maxtor:maxtor,-maxtor:maxtor,2)
      real(kind=8),dimension(:,:,:),allocatable :: v1_nucl,v2_nucl !(maxterm,-maxtor:maxtor,-maxtor:maxtor)
      real(kind=8),dimension(:,:,:),allocatable :: vlor1_nucl !(maxlor,-maxtor:maxtor,-maxtor:maxtor)
      real(kind=8),dimension(:,:,:),allocatable :: vlor2_nucl,vlor3_nucl !(maxlor,maxtor,maxtor)
      integer,dimension(:),allocatable :: itortyp_nucl !(-ntyp1:ntyp1)
      integer,dimension(:,:),allocatable :: nterm_nucl,nlor_nucl !(-maxtor:maxtor,-maxtor:maxtor,2)
      integer :: ntortyp_nucl,nterm_old_nucl

! 6/23/01 - constants for double torsionals
!      common /torsiond/ 
      real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v1c,v1s 
        !(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
      real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v2c,v2s
        !(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
      integer,dimension(:,:,:,:),allocatable :: ntermd_1,ntermd_2
        !(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
! 9/18/99 - added Fourier coeffficients of the expansion of local energy 
!           surfacecommon
!      common/fourier/
      real(kind=8),dimension(:,:),allocatable :: b1,b2,&
       b1tilde,b2tilde,gtb1,gtb2!(2,-maxtor:maxtor),
      real(kind=8),dimension(:,:,:),allocatable :: cc,dd,ee,&
       ctilde,dtilde,bnew1,bnew2,ccnew,ddnew,bnew1tor,&
       bnew2tor,ccnewtor,ddnewtor,ccold,ddold,eeold,&
       gtCC,gtDD,gtEE,gtEUg
      real(kind=8),dimension(:,:,:,:),allocatable :: eenew,eenewtor
      real(kind=8),dimension(:,:),allocatable :: e0new,e0newtor
      integer :: nloctyp
!      common/fourier/  z wham
      real(kind=8),dimension(:,:),allocatable :: b !(13,0:maxtor)
!---------------MOMO---------------------------------------------------
        integer,dimension(:),allocatable :: icharge
        real(kind=8),dimension(:,:),allocatable :: alphapol,epshead,&
           sig0head,sigiso1,sigiso2,rborn,sigmap1,sigmap2,chis,wquad,chipp,&
           epsintab,debaykap
        real(kind=8),dimension(:,:,:),allocatable :: alphasur,alphiso,&
           wqdip,wstate,dtail
         real(kind=8),dimension(:,:,:,:),allocatable :: dhead
!-----------------------------------------------------------------------------
! 24 Apr 2017 
! Varibles for cutoff on electorstatic
      real(kind=8) sss_ele_cut,sss_ele_grad
      integer xshift,yshift,zshift
!2 Jul 2017 lipidc parameters -----------------------------------------------------
      real(kind=8),dimension(:), allocatable :: liptranene
      real(kind=8) :: pepliptran

! 4 Jul 2017 parameters for shieliding 
      real(kind=8),dimension(:), allocatable :: long_r_sidechain, &
        short_r_sidechain
      real(kind=8) :: VSolvSphere,VSolvSphere_div,buff_shield
! 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
!------------- for psi prec constraints
         real(kind=8),dimension(:,:), allocatable :: vpsipred,sdihed

!23 Jul 2019 ions parameters by Agnieszka Lipska (Ca, K, Na, Mg, Cl)--------------------
!        real(kind=8),dimension(:,:),allocatable :: alphapolcat,&
!           epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,sigmap1cat,&
!           sigmap2cat,wquadcat,chicat,chiscat,chippcat,&
!           epsintabcat,debaykapcat
        integer,dimension(:),allocatable :: ichargecat
        integer oldion

        real(kind=8),dimension(:,:),allocatable :: alphapolcat,&
           epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,rborncat,&
           sigmap1cat,sigmap2cat,chiscat,wquadcat,chippcat,&
           epsintabcat,debaykapcat,chicat,sigmacat, nstatecat, epscat

        real(kind=8),dimension(:,:,:),allocatable :: alphasurcat,&
           alphisocat,wqdipcat,dtailcat,wstatecat
         real(kind=8),dimension(:,:,:,:),allocatable :: dheadcat

!        real(kind=8),dimension(:,:),allocatable :: alphapol,epshead,&
!           sig0head,sigiso1,sigiso2,rborn,sigmap1,sigmap2,chis,wquad,chipp,&
!           epsintab,debaykap


!end of ions parameters by Agnieszka Lipska (Ca, K, Na, Mg, Cl)-----------------------

      end module energy_data