X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fdata%2Fenergy_data.F90;h=fb4ff1195cd7860a95b448a078d8003f5e8dafc0;hb=refs%2Fheads%2FUCGM;hp=fc3ba372e162ec4c0e59a494200300f07eece8b6;hpb=94d31d7bcffc5412d9a88a0aef46b68349b60cf3;p=unres4.git diff --git a/source/unres/data/energy_data.F90 b/source/unres/data/energy_data.F90 index fc3ba37..fb4ff11 100644 --- a/source/unres/data/energy_data.F90 +++ b/source/unres/data/energy_data.F90 @@ -3,7 +3,7 @@ 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 @@ -73,7 +73,8 @@ 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,wcatnucl + wcatcat,wscbase,wpepbase,wscpho,wpeppho,wdihc,wcatnucl,wcat_tran,wcat_ang,& + wlip_prot,wmartini #ifdef CLUSTER real(kind=8) :: scalscp #endif @@ -128,7 +129,7 @@ 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) @@ -161,6 +162,10 @@ 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 @@ -219,6 +224,7 @@ 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,& @@ -361,8 +367,11 @@ 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 @@ -408,7 +417,7 @@ integer,dimension(:),allocatable :: ichargecat ! integer oldion - real(kind=8),dimension(:,:),allocatable :: alphapolcat,& + 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,& @@ -417,6 +426,19 @@ 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,& @@ -426,9 +448,105 @@ !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 + 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_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