+++ /dev/null
-C Change 12/1/95 - common block CONTACTS1 included.
- integer ncont,ncont_ref,icont,icont_ref,num_cont,jcont
- double precision facont,gacont
- common /contacts/ ncont,ncont_ref,icont(2,maxcont),
- & icont_ref(2,maxcont)
- common /contacts1/ facont(maxconts,maxres),
- & gacont(3,maxconts,maxres),
- & num_cont(maxres),jcont(maxconts,maxres)
-C 12/26/95 - H-bonding contacts
- common /contacts_hb/
- & gacontp_hb1(3,maxconts,maxres),gacontp_hb2(3,maxconts,maxres),
- & gacontp_hb3(3,maxconts,maxres),
- & gacontm_hb1(3,maxconts,maxres),gacontm_hb2(3,maxconts,maxres),
- & gacontm_hb3(3,maxconts,maxres),
- & gacont_hbr(3,maxconts,maxres),
- & grij_hb_cont(3,maxconts,maxres),
- & facont_hb(maxconts,maxres),ees0p(maxconts,maxres),
- & ees0m(maxconts,maxres),d_cont(maxconts,maxres),
- & num_cont_hb(maxres),jcont_hb(maxconts,maxres)
-C 9/23/99 Added improper rotation matrices and matrices of dipole-dipole
-C interactions
-C Interactions of pseudo-dipoles generated by loc-el interactions.
- double precision dip,dipderg,dipderx
- common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres),
- & dipderx(3,5,4,maxconts,maxres)
-C 10/30/99 Added other pre-computed vectors and matrices needed
-C to calculate three - six-order el-loc correlation terms
- double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der,
- & obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder,
- & DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der
- common /rotat/ Ug(2,2,maxres),Ugder(2,2,maxres),Ug2(2,2,maxres),
- & Ug2der(2,2,maxres),obrot(2,maxres),obrot2(2,maxres),
- & obrot_der(2,maxres),obrot2_der(2,maxres)
-C This common block contains vectors and matrices dependent on a single
-C amino-acid residue.
- common /precomp1/ Ub2(2,maxres),Ub2der(2,maxres),mu(2,maxres),
- & EUg(2,2,maxres),EUgder(2,2,maxres),CUg(2,2,maxres),
- & CUgder(2,2,maxres),DUg(2,2,maxres),Dugder(2,2,maxres),
- & DtUg2(2,2,maxres),DtUg2der(2,2,maxres),Ctobr(2,maxres),
- & Ctobrder(2,maxres),Dtobr2(2,maxres),Dtobr2der(2,maxres)
-C This common block contains vectors and matrices dependent on two
-C consecutive amino-acid residues.
- double precision Ug2Db1t,Ug2Db1tder,CUgb2,CUgb2der,EUgC,
- & EUgCder,EUgD,EUgDder,DtUg2EUg,DtUg2EUgder
- common /precomp2/ Ug2Db1t(2,maxres),Ug2Db1tder(2,maxres),
- & CUgb2(2,maxres),CUgb2der(2,maxres),EUgC(2,2,maxres),
- & EUgCder(2,2,maxres),EUgD(2,2,maxres),EUgDder(2,2,maxres),
- & DtUg2EUg(2,2,maxres),DtUg2EUgder(2,2,2,maxres),
- & Ug2DtEUg(2,2,maxres),Ug2DtEUgder(2,2,2,maxres)
- double precision costab,sintab,costab2,sintab2
- common /rotat_old/ costab(maxres),sintab(maxres),
- & costab2(maxres),sintab2(maxres),muder(2,maxres)
-C This common block contains dipole-interaction matrices and their
-C Cartesian derivatives.
- double precision a_chuj,a_chuj_der
- common /dipmat/ a_chuj(2,2,maxconts,maxres),
- & a_chuj_der(2,2,3,5,maxconts,maxres)
- double precision AEA,AEAderg,AEAderx,AECA,AECAderg,AECAderx,
- & ADtEA,ADtEAderg,ADtEAderx,AEAb1,AEAb1derg,AEAb1derx,
- & AEAb2,AEAb2derg,AEAb2derx
- common /diploc/ AEA(2,2,2),AEAderg(2,2,2),AEAderx(2,2,3,5,2,2),
- & EAEA(2,2,2), EAEAderg(2,2,2,2), EAEAderx(2,2,3,5,2,2),
- & AECA(2,2,2),AECAderg(2,2,2),AECAderx(2,2,3,5,2,2),
- & ADtEA(2,2,2),ADtEAderg(2,2,2,2),ADtEAderx(2,2,3,5,2,2),
- & ADtEA1(2,2,2),ADtEA1derg(2,2,2,2),ADtEA1derx(2,2,3,5,2,2),
- & AEAb1(2,2,2),AEAb1derg(2,2,2),AEAb1derx(2,3,5,2,2,2),
- & AEAb2(2,2,2),AEAb2derg(2,2,2,2),AEAb2derx(2,3,5,2,2,2),
- & g_contij(3,2),ekont
+++ /dev/null
- double precision dcdv,dxdv,dxds,gradx,gradc,gvdwc,gelc,gvdwpp,
- & gradx_scp,gvdwc_scp,ghpbx,ghpbc,gloc,gvdwx,gradcorr,gradxorr,
- & gradcorr5,gradcorr6,gel_loc,gcorr3_turn,gcorr4_turn,gcorr6_turn,
- & gel_loc_loc,gel_loc_turn3,gel_loc_turn4,gel_loc_turn6,gcorr_loc,
- & g_corr5_loc,g_corr6_loc,gradb,gradbx,gsccorc,gsccorx,gsccor_loc,
- & gscloc,gsclocx
- integer nfl,icg
- logical calc_grad
- common /derivat/ dcdv(6,maxdim),dxdv(6,maxdim),dxds(6,maxres),
- & gradx(3,maxres,2),gradc(3,maxres,2),gvdwx(3,maxres),
- & gvdwc(3,maxres),gelc(3,maxres),gvdwpp(3,maxres),
- & gradx_scp(3,maxres),
- & gvdwc_scp(3,maxres),ghpbx(3,maxres),ghpbc(3,maxres),
- & gloc(maxvar,2),gradcorr(3,maxres),gradxorr(3,maxres),
- & gradcorr5(3,maxres),gradcorr6(3,maxres),
- & gel_loc(3,maxres),gcorr3_turn(3,maxres),gcorr4_turn(3,maxres),
- & gcorr6_turn(3,maxres),gradb(3,maxres),gradbx(3,maxres),
- & gel_loc_loc(maxvar),gel_loc_turn3(maxvar),gel_loc_turn4(maxvar),
- & gel_loc_turn6(maxvar),gcorr_loc(maxvar),
- & g_corr5_loc(maxvar),g_corr6_loc(maxvar),gsccorc(3,maxres),
- & gsccorx(3,maxres),gsccor_loc(maxres),
- & gscloc(3,maxres),gsclocx(3,maxres),nfl,icg,calc_grad
- double precision derx,derx_turn
- common /deriv_loc/ derx(3,5,2),derx_turn(3,5,2)
- double precision dXX_C1tab(3,maxres),dYY_C1tab(3,maxres),
- & dZZ_C1tab(3,maxres),dXX_Ctab(3,maxres),dYY_Ctab(3,maxres),
- & dZZ_Ctab(3,maxres),dXX_XYZtab(3,maxres),dYY_XYZtab(3,maxres),
- & dZZ_XYZtab(3,maxres)
- common /deriv_scloc/ dXX_C1tab,dYY_C1tab,dZZ_C1tab,dXX_Ctab,
- & dYY_Ctab,dZZ_Ctab,dXX_XYZtab,dYY_XYZtab,dZZ_XYZtab
+++ /dev/null
-C-----------------------------------------------------------------------
-C The following COMMON block selects the type of the force field used in
-C calculations and defines weights of various energy terms.
-C 12/1/95 wcorr added
-C-----------------------------------------------------------------------
- double precision wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc,
- & wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,
- & wturn6,wvdwpp,wbond,weights,scal14,cutoff_corr,delt_corr,
- & r0_corr
- integer ipot,n_ene_comp
- common /ffield/ wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc,
- & wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,
- & wturn6,wvdwpp,wbond,weights(max_ene),
- & scal14,cutoff_corr,delt_corr,r0_corr,ipot,n_ene_comp
- common /potentials/ potname(5)
- character*3 potname
-C-----------------------------------------------------------------------
-C wlong,welec,wtor,wang,wscloc are the weight of the energy terms
-C corresponding to side-chain, electrostatic, torsional, valence-angle,
-C and local side-chain terms.
-C
-C IPOT determines which SC...SC interaction potential will be used:
-C 1 - LJ: 2n-n Lennard-Jones
-C 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones)
-C 3 - BP; Berne-Pechukas (angular dependence)
-C 4 - GB; Gay-Berne (angular dependence)
-C 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
-C------------------------------------------------------------------------
+++ /dev/null
- double precision pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
- common /geo/ pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
+++ /dev/null
- character*80 titel
- common /header/ titel
+++ /dev/null
- double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0,
- & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0,vbl,vblinv,vblinv2,
- & vbl_cis,vbl0,vbld_inv
- integer nlob,loc_start,loc_end,ithet_start,ithet_end,
- & iphi_start,iphi_end
-C Parameters of the virtual-bond-angle probability distribution
- common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp),
- & bthet(2,-ntyp:ntyp),
- & polthet(0:3,-ntyp:ntyp),gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),
- & sig0(-ntyp:ntyp),
- & sigc0(-ntyp:ntyp)
-C Parameters of ab initio-derived potential of virtual-bond-angle bending
- integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
- & ithetyp(-ntyp:ntyp1),nntheterm
-C Parameters of ab initio-derived potential of virtual-bond-angle bending
- integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
- & ithetyp(-ntyp1:ntyp1),nntheterm
- double precision aa0thet(-maxthetyp1:maxthetyp1,
- &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
- & aathet(maxtheterm,-maxthetyp1:maxthetyp1,
- &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
- & bbthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
- &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
- & ccthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
- &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
- & ddthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
- &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
- & eethet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
- &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
- & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
- &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
- & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
- &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2)
- common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
- & ffthet,
- & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
- & ndouble,nntheterm
-C Parameters of the side-chain probability distribution
- common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
- & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
- & nlob(ntyp1)
-C Virtual-bond lenghts
- common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
- common /indices/ loc_start,loc_end,ithet_start,ithet_end,
- & iphi_start,iphi_end
-C Inverses of the actual virtual bond lengths
- common /invlen/ vbld_inv(maxres2)
+++ /dev/null
- double precision tolf,rtolf
- integer maxfun,maxmin
- common /minimm/ tolf,rtolf,maxfun,maxmin
+++ /dev/null
- double precision ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,dhpb,
- & forcon,weidis
- integer ns,nss,nfree,iss,ihpb,jhpb,nhpb,link_start,link_end
- common /sbridge/ ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,ns,nss,
- & nfree,iss(maxss)
- common /links/ dhpb(maxdim),forcon(maxdim),ihpb(maxdim),
- & jhpb(maxdim),nhpb
- common /restraints/ weidis
- common /links_split/ link_start,link_end
+++ /dev/null
-C Parameters of the SCCOR term
- double precision v1sccor,v2sccor
- integer nterm_sccor
- common/torsion/v1sccor(maxterm_sccor,ntyp,ntyp),
- & v2sccor(maxterm_sccor,ntyp,ntyp),
- & nterm_sccor
+++ /dev/null
-C Parameters of the SC rotamers (local) term
- double precision sc_parmin
- common/scrot/sc_parmin(maxsccoef,ntyp)
+++ /dev/null
- DOUBLE PRECISION BATIME,TIMLIM,STIME,PREVTIM,SAFETY,RSTIME
- INTEGER WhatsUp,ndelta
- logical cutoffviol,cutoffeval,llocal
- COMMON/TIME1/STIME,TIMLIM,BATIME,PREVTIM,SAFETY,RSTIME
- COMMON/STOPTIM/WhatsUp,ndelta,cutoffviol,cutoffeval,llocal
- double precision t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol,
- & t_gviol,t_map,t_alamap,t_betamap
- integer n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol,
- & n_map,n_alamap,n_betamap
- common /timing/ t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol,
- & t_gviol,t_map,t_alamap,t_betamap,
- & n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol,
- & n_map,n_alamap,n_betamap
+++ /dev/null
-C Torsional constants of the rotation about virtual-bond dihedral angles
- double precision v1,v2,vlor1,vlor2,vlor3,v0
- integer itortyp,ntortyp,nterm,nlor,nterm_old
- common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
- & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
- & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
- & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),
- & nlor(maxtor,maxtor),nterm_old
-C 6/23/01 - constants for double torsionals
- double precision v1c,v1s,v2c,v2s
- integer ntermd_1,ntermd_2
- common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
- & v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
- & v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
- & v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
- & ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
-C 9/18/99 - added Fourier coeffficients of the expansion of local energy
-C surface
- double precision b1,b2,cc,dd,ee,ctilde,dtilde,b1tilde
- integer nloctyp
- common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
- & dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
- & dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
- double precision b
- common /fourier1/ b(13,maxtor)
+++ /dev/null
-C Change 12/1/95 - common block CONTACTS1 included.
- integer ncont,ncont_ref,icont,icont_ref,num_cont,jcont
- double precision facont,gacont
- common /contacts/ ncont,ncont_ref,icont(2,maxcont),
- & icont_ref(2,maxcont)
- common /contacts1/ facont(maxconts,maxres),
- & gacont(3,maxconts,maxres),
- & num_cont(maxres),jcont(maxconts,maxres)
-C 12/26/95 - H-bonding contacts
- common /contacts_hb/
- & gacontp_hb1(3,maxconts,maxres),gacontp_hb2(3,maxconts,maxres),
- & gacontp_hb3(3,maxconts,maxres),
- & gacontm_hb1(3,maxconts,maxres),gacontm_hb2(3,maxconts,maxres),
- & gacontm_hb3(3,maxconts,maxres),
- & gacont_hbr(3,maxconts,maxres),
- & grij_hb_cont(3,maxconts,maxres),
- & facont_hb(maxconts,maxres),ees0p(maxconts,maxres),
- & ees0m(maxconts,maxres),d_cont(maxconts,maxres),
- & num_cont_hb(maxres),jcont_hb(maxconts,maxres)
-C 9/23/99 Added improper rotation matrices and matrices of dipole-dipole
-C interactions
-C Interactions of pseudo-dipoles generated by loc-el interactions.
- double precision dip,dipderg,dipderx
- common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres),
- & dipderx(3,5,4,maxconts,maxres)
-C 10/30/99 Added other pre-computed vectors and matrices needed
-C to calculate three - six-order el-loc correlation terms
- double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der,
- & obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder,
- & DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der
- common /rotat/ Ug(2,2,maxres),Ugder(2,2,maxres),Ug2(2,2,maxres),
- & Ug2der(2,2,maxres),obrot(2,maxres),obrot2(2,maxres),
- & obrot_der(2,maxres),obrot2_der(2,maxres)
-C This common block contains vectors and matrices dependent on a single
-C amino-acid residue.
- common /precomp1/ Ub2(2,maxres),Ub2der(2,maxres),mu(2,maxres),
- & EUg(2,2,maxres),EUgder(2,2,maxres),CUg(2,2,maxres),
- & CUgder(2,2,maxres),DUg(2,2,maxres),Dugder(2,2,maxres),
- & DtUg2(2,2,maxres),DtUg2der(2,2,maxres),Ctobr(2,maxres),
- & Ctobrder(2,maxres),Dtobr2(2,maxres),Dtobr2der(2,maxres)
-C This common block contains vectors and matrices dependent on two
-C consecutive amino-acid residues.
- double precision Ug2Db1t,Ug2Db1tder,CUgb2,CUgb2der,EUgC,
- & EUgCder,EUgD,EUgDder,DtUg2EUg,DtUg2EUgder
- common /precomp2/ Ug2Db1t(2,maxres),Ug2Db1tder(2,maxres),
- & CUgb2(2,maxres),CUgb2der(2,maxres),EUgC(2,2,maxres),
- & EUgCder(2,2,maxres),EUgD(2,2,maxres),EUgDder(2,2,maxres),
- & DtUg2EUg(2,2,maxres),DtUg2EUgder(2,2,2,maxres),
- & Ug2DtEUg(2,2,maxres),Ug2DtEUgder(2,2,2,maxres)
- double precision costab,sintab,costab2,sintab2
- common /rotat_old/ costab(maxres),sintab(maxres),
- & costab2(maxres),sintab2(maxres),muder(2,maxres)
-C This common block contains dipole-interaction matrices and their
-C Cartesian derivatives.
- double precision a_chuj,a_chuj_der
- common /dipmat/ a_chuj(2,2,maxconts,maxres),
- & a_chuj_der(2,2,3,5,maxconts,maxres)
- double precision AEA,AEAderg,AEAderx,AECA,AECAderg,AECAderx,
- & ADtEA,ADtEAderg,ADtEAderx,AEAb1,AEAb1derg,AEAb1derx,
- & AEAb2,AEAb2derg,AEAb2derx
- common /diploc/ AEA(2,2,2),AEAderg(2,2,2),AEAderx(2,2,3,5,2,2),
- & EAEA(2,2,2), EAEAderg(2,2,2,2), EAEAderx(2,2,3,5,2,2),
- & AECA(2,2,2),AECAderg(2,2,2),AECAderx(2,2,3,5,2,2),
- & ADtEA(2,2,2),ADtEAderg(2,2,2,2),ADtEAderx(2,2,3,5,2,2),
- & ADtEA1(2,2,2),ADtEA1derg(2,2,2,2),ADtEA1derx(2,2,3,5,2,2),
- & AEAb1(2,2,2),AEAb1derg(2,2,2),AEAb1derx(2,3,5,2,2,2),
- & AEAb2(2,2,2),AEAb2derg(2,2,2,2),AEAb2derx(2,3,5,2,2,2),
- & g_contij(3,2),ekont
+++ /dev/null
- double precision dcdv,dxdv,dxds,gradx,gradc,gvdwc,gelc,gvdwpp,
- & gradx_scp,gvdwc_scp,ghpbx,ghpbc,gloc,gvdwx,gradcorr,gradxorr,
- & gradcorr5,gradcorr6,gel_loc,gcorr3_turn,gcorr4_turn,gcorr6_turn,
- & gel_loc_loc,gel_loc_turn3,gel_loc_turn4,gel_loc_turn6,gcorr_loc,
- & g_corr5_loc,g_corr6_loc,gradb,gradbx,gsccorc,gsccorx,gsccor_loc,
- & gscloc,gsclocx,gdfad,gdfat,gdfan,gdfab
- integer nfl,icg
- logical calc_grad
- common /derivat/ dcdv(6,maxdim),dxdv(6,maxdim),dxds(6,maxres),
- & gradx(3,maxres,2),gradc(3,maxres,2),gvdwx(3,maxres),
- & gvdwc(3,maxres),gelc(3,maxres),gvdwpp(3,maxres),
- & gradx_scp(3,maxres),
- & gvdwc_scp(3,maxres),ghpbx(3,maxres),ghpbc(3,maxres),
- & gloc(maxvar,2),gradcorr(3,maxres),gradxorr(3,maxres),
- & gradcorr5(3,maxres),gradcorr6(3,maxres),
- & gel_loc(3,maxres),gcorr3_turn(3,maxres),gcorr4_turn(3,maxres),
- & gcorr6_turn(3,maxres),gradb(3,maxres),gradbx(3,maxres),
- & gel_loc_loc(maxvar),gel_loc_turn3(maxvar),gel_loc_turn4(maxvar),
- & gel_loc_turn6(maxvar),gcorr_loc(maxvar),
- & g_corr5_loc(maxvar),g_corr6_loc(maxvar),gsccorc(3,maxres),
- & gsccorx(3,maxres),gsccor_loc(maxres),
- & gscloc(3,maxres),gsclocx(3,maxres),
- & gdfad(3,maxres),gdfat(3,maxres),gdfan(3,maxres),gdfab(3,maxres),
- & nfl,icg,calc_grad
- double precision derx,derx_turn
- common /deriv_loc/ derx(3,5,2),derx_turn(3,5,2)
- double precision dXX_C1tab(3,maxres),dYY_C1tab(3,maxres),
- & dZZ_C1tab(3,maxres),dXX_Ctab(3,maxres),dYY_Ctab(3,maxres),
- & dZZ_Ctab(3,maxres),dXX_XYZtab(3,maxres),dYY_XYZtab(3,maxres),
- & dZZ_XYZtab(3,maxres)
- common /deriv_scloc/ dXX_C1tab,dYY_C1tab,dZZ_C1tab,dXX_Ctab,
- & dYY_Ctab,dZZ_Ctab,dXX_XYZtab,dYY_XYZtab,dZZ_XYZtab
+++ /dev/null
-C-----------------------------------------------------------------------
-C The following COMMON block selects the type of the force field used in
-C calculations and defines weights of various energy terms.
-C 12/1/95 wcorr added
-C-----------------------------------------------------------------------
- double precision wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc,
- & wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,
- & wturn6,wvdwpp,wbond,weights,scal14,cutoff_corr,delt_corr,
- & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta,
- & r0_corr
- integer ipot,n_ene_comp
- common /ffield/ wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc,
- & wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,
- & wturn6,wvdwpp,wbond,weights(max_ene),
- & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta,
- & scal14,cutoff_corr,delt_corr,r0_corr,ipot,n_ene_comp
- common /potentials/ potname(5)
- character*3 potname
-C-----------------------------------------------------------------------
-C wlong,welec,wtor,wang,wscloc are the weight of the energy terms
-C corresponding to side-chain, electrostatic, torsional, valence-angle,
-C and local side-chain terms.
-C
-C IPOT determines which SC...SC interaction potential will be used:
-C 1 - LJ: 2n-n Lennard-Jones
-C 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones)
-C 3 - BP; Berne-Pechukas (angular dependence)
-C 4 - GB; Gay-Berne (angular dependence)
-C 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
-C------------------------------------------------------------------------
+++ /dev/null
- double precision pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
- common /geo/ pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
+++ /dev/null
- character*80 titel
- common /header/ titel
+++ /dev/null
- double precision aa,bb,augm,aad,bad,app,bpp,ael6,ael3
- integer nnt,nct,nint_gr,istart,iend,itype,itel,itypro,ielstart,
- & ielend,nscp_gr,iscpstart,iscpend,iatsc_s,iatsc_e,iatel_s,
- & iatel_e,iatscp_s,iatscp_e,ispp,iscp,expon,expon2
- common /interact/aa(ntyp,ntyp),bb(ntyp,ntyp),augm(ntyp,ntyp),
- & aad(ntyp,2),bad(ntyp,2),app(2,2),bpp(2,2),ael6(2,2),ael3(2,2),
- & expon,expon2,nnt,nct,nint_gr(maxres),istart(maxres,maxint_gr),
- & iend(maxres,maxint_gr),itype(maxres),itel(maxres),itypro,
- & ielstart(maxres),ielend(maxres),nscp_gr(maxres),
- & iscpstart(maxres,maxint_gr),iscpend(maxres,maxint_gr),
- & iatsc_s,iatsc_e,iatel_s,iatel_e,iatscp_s,iatscp_e,ispp,iscp
-C 12/1/95 Array EPS included in the COMMON block.
- double precision eps,sigma,sigmaii,rs0,chi,chip,chip0,alp,signa0,
- & sigii,sigma0,rr0,r0,r0e,r0d,rpp,epp,elpp6,elpp3,eps_scp,rscp,
- & eps_orig
- common /body/eps(ntyp,ntyp),sigma(ntyp,ntyp),sigmaii(ntyp,ntyp),
- & rs0(ntyp,ntyp),chi(ntyp,ntyp),chip(ntyp),chip0(ntyp),alp(ntyp),
- & sigma0(ntyp),sigii(ntyp),rr0(ntyp),r0(ntyp,ntyp),r0e(ntyp,ntyp),
- & r0d(ntyp,2),rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),
- & eps_scp(20,2),rscp(20,2),eps_orig(ntyp,ntyp)
-c 12/5/03 modified 09/18/03 Bond stretching parameters.
- double precision vbldp0,vbldsc0,akp,aksc,abond0
- integer nbondterm
- common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp,
- & aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),nbondterm(ntyp)
+++ /dev/null
- double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0,
- & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0,vbl,vblinv,vblinv2,
- & vbl_cis,vbl0,vbld_inv
- integer nlob,loc_start,loc_end,ithet_start,ithet_end,
- & iphi_start,iphi_end
-C Parameters of the virtual-bond-angle probability distribution
- common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
- & polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
- & sigc0(ntyp)
-C Parameters of ab initio-derived potential of virtual-bond-angle bending
- integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
- & ithetyp(ntyp1),nntheterm
- double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
- & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
- & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
- & maxthetyp1),
- & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
- & maxthetyp1)
- common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
- & ffthet,
- & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
- & ndouble,nntheterm
-C Parameters of the side-chain probability distribution
- common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
- & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
- & nlob(ntyp1)
-C Virtual-bond lenghts
- common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
- common /indices/ loc_start,loc_end,ithet_start,ithet_end,
- & iphi_start,iphi_end
-C Inverses of the actual virtual bond lengths
- common /invlen/ vbld_inv(maxres2)
+++ /dev/null
- double precision tolf,rtolf
- integer maxfun,maxmin
- common /minimm/ tolf,rtolf,maxfun,maxmin
+++ /dev/null
- character*3 restyp
- character*1 onelet
- common /names/ restyp(ntyp+1),onelet(ntyp+1)
- character*10 ename,wname
- integer nprint_ene,print_order
- common /namterm/ ename(max_ene),wname(max_ene),nprint_ene,
- & print_order(max_ene)
+++ /dev/null
-C Parameters of the SCCOR term
- double precision v1sccor,v2sccor
- integer nterm_sccor
- common/torsion/v1sccor(maxterm_sccor,20,20),
- & v2sccor(maxterm_sccor,20,20),
- & nterm_sccor
+++ /dev/null
-C Parameters of the SC rotamers (local) term
- double precision sc_parmin
- common/scrot/sc_parmin(maxsccoef,20)
+++ /dev/null
- DOUBLE PRECISION BATIME,TIMLIM,STIME,PREVTIM,SAFETY,RSTIME
- INTEGER WhatsUp,ndelta
- logical cutoffviol,cutoffeval,llocal
- COMMON/TIME1/STIME,TIMLIM,BATIME,PREVTIM,SAFETY,RSTIME
- COMMON/STOPTIM/WhatsUp,ndelta,cutoffviol,cutoffeval,llocal
- double precision t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol,
- & t_gviol,t_map,t_alamap,t_betamap
- integer n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol,
- & n_map,n_alamap,n_betamap
- common /timing/ t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,t_viol,
- & t_gviol,t_map,t_alamap,t_betamap,
- & n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,n_gviol,
- & n_map,n_alamap,n_betamap
+++ /dev/null
-C Torsional constants of the rotation about virtual-bond dihedral angles
- double precision v1,v2,vlor1,vlor2,vlor3,v0
- integer itortyp,ntortyp,nterm,nlor,nterm_old
- common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor),
- & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor),
- & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
- & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor)
- & ,nterm_old
-C 6/23/01 - constants for double torsionals
- double precision v1c,v1s,v2c,v2s
- integer ntermd_1,ntermd_2
- common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
- & v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
- & v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
- & v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
- & ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
-C 9/18/99 - added Fourier coeffficients of the expansion of local energy
-C surface
- double precision b1,b2,cc,dd,ee,ctilde,dtilde,b1tilde
- integer nloctyp
- common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
- & dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
- & dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
- double precision b
- common /fourier1/ b(13,maxtor)
include 'COMMON.NAMES'
include 'COMMON.FFIELD'
include 'COMMON.CONTROL'
+ include 'COMMON.TORCNSTR'
double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
& cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
& sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),