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
+ wturn6,wvdwpp,wliptran,wshield,lipscale,wtube
#ifdef CLUSTER
real(kind=8) :: scalscp
#endif
!-----------------------------------------------------------------------------
! common.interact
! common /interact/
- real(kind=8),dimension(:,:),allocatable :: aa,bb,augm !(ntyp,ntyp)
+ 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) :: 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
integer :: expon,expon2, nnt,nct,itypro
! 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,sigmaii,&
+ 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(:,:),allocatable :: r0d,eps_scp,rscp !(ntyp,2) r0d !!! nie używane
! 12/5/03 modified 09/18/03 Bond stretching parameters.
! common /stretch/
- real(kind=8) :: vbldp0,akp,distchainmax
+ real(kind=8) :: vbldp0,akp,distchainmax,vbldpDUM
real(kind=8),dimension(:,:),allocatable :: vbldsc0,aksc,abond0 !(maxbondterm,ntyp)
integer,dimension(:),allocatable :: nbondterm !(ntyp)
!-----------------------------------------------------------------------------
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
+ iint_end,iphi1_start,iphi1_end,itau_start,itau_end,&
+ ilip_start,ilip_end,itube_start,itube_end
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,&
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/
- real(kind=8),dimension(50) :: qfrag
- real(kind=8),dimension(100) :: qpair
- real(kind=8),dimension(:,:),allocatable :: qinfrag,wfrag !(50,maxprocs/20)
- real(kind=8),dimension(:,:),allocatable :: qinpair,wpair !(100,maxprocs/20)
- real(kind=8) :: eq_time,Uconst
- integer :: iset,nset
- integer,dimension(:),allocatable :: mset !(maxprocs/20)
- integer,dimension(:,:,:),allocatable :: ifrag !(2,50,maxprocs/20)
- integer,dimension(:,:,:),allocatable :: ipair !(2,100,maxprocs/20)
- integer :: nfrag,npair
- logical :: usampl
+! common /qmeas/ in module geometry
!-----------------------------------------------------------------------------
! common.sbridge
! common /sbridge/
! common/fourier/ z wham
real(kind=8),dimension(:,:),allocatable :: b !(13,0:maxtor)
!-----------------------------------------------------------------------------
-! common.var
-! Store the geometric variables in the following COMMON block.
-! common /var/ in module geometry_data
-! Store the angles and variables corresponding to old conformations (for use
-! in MCM).
-! common /oldgeo/
-!el real(kind=8),dimension(:,:),allocatable :: varsave !(maxvar,maxsave)
-! real(kind=8),dimension(:),allocatable :: esave !(maxsave)
-! integer,dimension(:),allocatable :: Origin !(maxsave)
-! integer :: nstore
-! freeze some variables
-! common /restr/
- real(kind=8),dimension(:),allocatable :: varall !(maxvar)
- integer,dimension(:),allocatable :: mask_theta,&
- mask_phi,mask_side !(maxres)
- logical :: mask_r
-!-----------------------------------------------------------------------------
-!-----------------------------------------------------------------------------
+! 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
+
+
+
+
+
end module energy_data