!-----------------------------------------------------------------------------
! 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/
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
+ wcatcat,wscbase,wpepbase,wscpho,wpeppho,wdihc
#ifdef CLUSTER
real(kind=8) :: scalscp
#endif
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)
! surfacecommon
! common/fourier/
real(kind=8),dimension(:,:),allocatable :: b1,b2,&
- b1tilde !(2,-maxtor:maxtor),
+ b1tilde,b2tilde,gtb1,gtb2!(2,-maxtor:maxtor),
real(kind=8),dimension(:,:,:),allocatable :: cc,dd,ee,&
- ctilde,dtilde !(2,2,-maxtor:maxtor)
+ 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)
integer,dimension(:),allocatable :: icharge
real(kind=8),dimension(:,:),allocatable :: alphapol,epshead,&
sig0head,sigiso1,sigiso2,rborn,sigmap1,sigmap2,chis,wquad,chipp,&
- epsintab
+ epsintab,debaykap
real(kind=8),dimension(:,:,:),allocatable :: alphasur,alphiso,&
wqdip,wstate,dtail
real(kind=8),dimension(:,:,:,:),allocatable :: dhead
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