use names
!-----------------------------------------------------------------------------
! Max. number of energy intervals
- integer,parameter :: max_ene=49 !10
+ integer,parameter :: max_ene=57 !10
!-----------------------------------------------------------------------------
! Maximum number of terms in SC bond-stretching potential
integer,parameter :: maxbondterm=3
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
+ wcatcat,wscbase,wpepbase,wscpho,wpeppho,wdihc,wcatnucl,wcat_tran,wcat_ang,&
+ wlip_prot,wmartini
#ifdef CLUSTER
real(kind=8) :: scalscp
#endif
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)
integer,dimension(:),allocatable :: nbondterm !(ntyp)
integer,dimension(:),allocatable :: nbondterm_nucl !(ntyp)
+
+
+ integer,dimension(:,:),allocatable :: nterm_scend !(ntyp)
+ real(kind=8),dimension(:,:,:),allocatable:: arotam_end
!-----------------------------------------------------------------------------
! common.local
! Parameters of ab initio-derived potential of virtual-bond-angle bending
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 :: icatb_start,icatb_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,&
short_r_sidechain
real(kind=8) :: VSolvSphere,VSolvSphere_div,buff_shield
! AFM
- real(kind=8) :: distafminit,forceAFMconst,velAFMconst
- integer :: afmend,afmbeg
+ real(kind=8) :: distafminit,forceAFMconst,velAFMconst,&
+ velnanoconst,distnanoinit,forcenanoconst,inanomove,vecsim,vectrue
+ real(kind=8),dimension(1000) :: inanotab
+ integer :: afmend,afmbeg,nbegafmmat,nendafmmat
+ integer, dimension(1000) :: afmendcentr,afmbegcentr
real(kind=8),dimension(:,:), allocatable :: catprm
+ real(kind=8),dimension(:,:,:), allocatable :: catnuclprm
+
real(kind=8),dimension(:,:), allocatable :: eps_scbase, &
sigma_scbase, &
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 :: alphapolcat, alphapolcat2, &
+ epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,rborn1cat,rborn2cat,&
+ sigmap1cat,sigmap2cat,chis1cat,chis2cat,wquadcat,chipp1cat,chipp2cat,&
+ epsintabcat,debaykapcat,chi1cat,chi2cat,sigmacat, nstatecat, epscat,&
+ aa_aq_cat,bb_aq_cat
real(kind=8),dimension(:,:,:),allocatable :: alphasurcat,&
alphisocat,wqdipcat,dtailcat,wstatecat
real(kind=8),dimension(:,:,:,:),allocatable :: dheadcat
+
+ real(kind=8),dimension(:,:),allocatable :: alphapolmart, alphapolmart2, &
+ epsheadmart,sig0headmart,sigiso1mart,sigiso2mart,rborn1mart,rborn2mart,&
+ sigmap1mart,sigmap2mart,chis1mart,chis2mart,wquadmart,chipp1mart,chipp2mart,&
+ epsintabmart,debaykapmart,chi1mart,chi2mart,sigmamart, nstatemart, epsmart,&
+ aa_aq_mart,bb_aq_mart
+
+ real(kind=8),dimension(:,:,:),allocatable :: alphasurmart,&
+ alphisomart,wqdipmart,dtailmart,wstatemart
+ real(kind=8),dimension(:,:,:,:),allocatable :: dheadmart
+
+
+ integer,dimension(60000) :: contlistscpi_f,contlistscpj_f
+! integer :: ifirstrun,ilist_scp_first
! 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)-----------------------
+!
+
+! Parameters for transistion ions
+ real(kind=8),dimension(:,:,:),allocatable:: agamacattran,&
+ athetacattran
+ real(kind=8),dimension(:,:),allocatable::acatshiftdsc,&
+ bcatshiftdsc,demorsecat,alphamorsecat,x0catleft,x0catright,&
+ x0cattrans,aomicattr
+ real(kind=8),dimension(:),allocatable::ntrantyp
+! FRAGMENT FOR INTERACTION LIST
+ integer,dimension(:),allocatable :: newcontlistppi,newcontlistppj,&
+ newcontlisti,newcontlistj, newcontlistscpi,newcontlistscpj,&
+ newcontlistcatscnormi,newcontlistcatscnormj,&
+ newcontlistcatpnormi,newcontlistcatpnormj,&
+ newcontlistcatsctrani,newcontlistcatsctranj,&
+ newcontlistcatptrani,newcontlistcatptranj,&
+ newcontlistcatscangi,newcontlistcatscangj,&
+ newcontlistcatscangfi,newcontlistcatscangfj,&
+ newcontlistcatscangfk,&
+ newcontlistcatscangti,newcontlistcatscangtj,&
+ newcontlistcatscangtk,newcontlistcatscangtl,&
+ newcontlistcatcatnormi,newcontlistcatcatnormj,&
+ newcontlistmartsci,newcontlistmartscj,&
+ newcontlistmartpi,newcontlistmartpj
+
+
+
+
+
+ integer :: g_listpp_start,g_listpp_end,g_listscp_start,g_listscp_end,&
+ g_listscsc_start,g_listscsc_end, &
+ g_listcatsctran_start,g_listcatsctran_end,&
+ g_listcatscnorm_start,g_listcatscnorm_end,&
+ g_listcatptran_start,g_listcatptran_end,&
+ g_listcatpnorm_start,g_listcatpnorm_end,&
+ g_ilist_catscnorm,g_ilist_catsctran,g_ilist_catpnorm,&
+ g_ilist_catptran,g_ilist_catscang,g_ilist_catscangf,g_ilist_catscangt,&
+ g_listcatscang_start,g_listcatscang_end,&
+ g_listcatscangf_start,g_listcatscangf_end,&
+ g_listcatscangt_start,g_listcatscangt_end,&
+ g_listcatcatnorm_start,g_listcatcatnorm_end,g_ilist_catcatnorm,&
+ g_ilist_martp,g_ilist_martsc,&
+ g_listmartsc_start,g_listmartsc_end,&
+ g_listmartp_start,g_listmartp_end
+
+
+
+! MARTINI FORCE FIELD
+ integer :: ilipbond_start,ilipbond_end,ilipang_start,ilipang_end, &
+ maxelecliplist,ilip_elec_start,ilipelec_end,maxljliplist,iliplj_start,iliplj_end,&
+ ilipbond_start_tub,ilipbond_end_tub
+ integer,dimension(:),allocatable :: mlipljlisti,mlipljlistj,&
+ mlipeleclisti,mlipeleclistj
+ real(kind=8),dimension(:,:,:),allocatable :: lip_angle_force,lip_angle_angle
+ real(kind=8),dimension(:,:),allocatable :: lip_bond,lip_eps,lip_sig
+ integer,dimension(:),allocatable :: ichargelipid
+ real(kind=8) :: kjtokcal,krad,k_coulomb_lip,kbondlip
+!homology
+ integer :: inprint,npermut,&
+ tubelog,constr_homology,homol_nset
+ logical :: mremd_dec,out_cart,&
+ out_int,gmatout,&
+ with_dihed_constr,read2sigma,start_from_model,read_homol_frag,&
+ out_template_coord,out_template_restr,loc_qlike,adaptive
+ real(kind=8) :: aincr,waga_dist,waga_angle,waga_theta,&
+ waga_d,dist2_cut
+ real(kind=8),dimension(:),allocatable :: waga_homology
+ real(kind=8),dimension(:,:),allocatable :: odl,&
+ sigma_odl,dih,sigma_dih, sigma_odlir, xxtpl,&
+ yytpl,zztpl,thetatpl,sigma_theta,sigma_d
+ integer,dimension(:),allocatable :: ires_homo,jres_homo
+ integer,dimension(:,:),allocatable :: idomain,tabpermchain,iequiv,&
+ chain_border,chain_border1
+ integer :: lim_odl,lim_dih,link_start_homo,&
+ link_end_homo,idihconstr_start_homo,idihconstr_end_homo
+ logical,dimension(:,:),allocatable :: l_homo
+ integer ::nchain,iprzes,&
+ npermchain,&
+ nchain_group,&
+ nmodel_start,nran_start
+! real(kind=8),dimension(:,:),allocatable :: c,dc,dc_old,xloc,xrot,&
+! dc_norm,dc_norm2,cref,crefjlee
+! real(kind=8),dimension(:),allocatable :: d_c_work
+ real(kind=8),dimension(:,:,:),allocatable :: chomo
+! real(kind=8) :: totTafm
+ character(len=256),dimension(:),allocatable:: pdbfiles_chomo
+ integer,dimension(:),allocatable :: chain_length,ireschain,&
+ nequiv,mapchain, nres_chomo
+ real(kind=8) :: enecut,sscut,sss,sssgrad
+! waterwater
+ real(kind=8),dimension(:),allocatable :: awaterenta,bwaterenta,&
+ cwaterenta,dwaterenta,awaterentro,bwaterentro,cwaterentro,&
+ dwaterentro
+! buflipbot, bufliptop,bordlipbot,bordliptop,lipbufthick,lipthick
+!-------------------------------------------------------------------------
+ real(kind=8),dimension(3,70000) :: ea
+#ifdef LBFGS
+ character*9 statusbf
+ integer niter,nfun,ncalls
+#endif
+! real(kind=8) :: buftubebot, buftubetop,bordtubebot,bordtubetop,tubebufthick
end module energy_data
projects / unres4.git / blobdiff