source/wham/src-HCD/include_unres/COMMON.TORSION

   1 C Torsional constants of the rotation about virtual-bond dihedral angles
   2       double precision v1,v2,vlor1,vlor2,vlor3,v0,v1_kcc,v2_kcc,
   3      & v11_chyb,v21_chyb,v12_chyb,v22_chyb,v1bend_chyb
   4       integer itortyp,ntortyp,nterm,nlor,nterm_old,nterm_kcc_Tb,
   5      &   nterm_kcc,itortyp_kcc,nbend_kcc_Tb
   6       common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
   7      &    v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
   8      &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
   9      &    vlor1(maxlor,-maxtor:maxtor,-maxtor:maxtor),
  10      &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
  11      &    v1_kcc(maxval_kcc,maxval_kcc,maxtor_kcc,
  12      &              -maxtor:maxtor,-maxtor:maxtor),
  13      &    v2_kcc(maxval_kcc,maxval_kcc,maxtor_kcc,
  14      &              -maxtor:maxtor,-maxtor:maxtor),
  15      &    v1bend_chyb(0:maxang_kcc,-maxtor:maxtor),
  16      &    itortyp(-ntyp1:ntyp1),ntortyp,
  17      &    itortyp_kcc(-ntyp1:ntyp1),
  18      &    nterm(-maxtor:maxtor,-maxtor:maxtor,2),
  19      &    nlor(-maxtor:maxtor,-maxtor:maxtor,2),
  20      &    nterm_kcc_Tb(-maxtor:maxtor,-maxtor:maxtor),
  21      &    nterm_kcc(-maxtor:maxtor,-maxtor:maxtor),
  22      &    nbend_kcc_Tb(-maxtor:maxtor),
  23      &    nterm_old
  24 C 6/23/01 - constants for double torsionals
  25       double precision v1c,v1s,v2c,v2s
  26       integer ntermd_1,ntermd_2
  27       common /torsiond/
  28      &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
  29      &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
  30      &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
  31      &    -maxtor:maxtor,2),
  32      &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
  33      &    -maxtor:maxtor,2),
  34      &    ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
  35      &    ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
  36 C 9/18/99 - added Fourier coeffficients of the expansion of local energy
  37 C           surface
  38       double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde,
  39      & b,bnew1,bnew2,ccold,ddold,ccnew,ddnew,eenew,e0new,gtb1,gtb2,
  40      & eeold,gtcc,gtdd,gtee,
  41      & bnew1tor,bnew2tor,ccnewtor,ddnewtor,eenewtor,e0newtor
  42       integer nloctyp,iloctyp(-ntyp1:ntyp1),itype2loc(-ntyp1:ntyp1)
  43       logical SPLIT_FOURIERTOR
  44       common/fourier/ b1(2,maxres),b2(2,maxres),b(13,-ntyp:ntyp),
  45      &    bnew1(3,2,-ntyp:ntyp),bnew2(3,2,-ntyp:ntyp),
  46      &    ccnew(3,2,-ntyp:ntyp),ddnew(3,2,-ntyp:ntyp),
  47      &    bnew1tor(3,2,-ntyp:ntyp),bnew2tor(3,2,-ntyp:ntyp),
  48      &    ccnewtor(3,2,-ntyp:ntyp),ddnewtor(3,2,-ntyp:ntyp),
  49      &    ccold(2,2,-ntyp:ntyp),ddold(2,2,-ntyp:ntyp),
  50      &    cc(2,2,maxres),
  51      &    dd(2,2,maxres),eeold(2,2,-ntyp:ntyp),
  52      &    e0new(3,-ntyp:ntyp),eenew(2,2,2,-ntyp:ntyp),
  53      &    e0newtor(3,-ntyp:ntyp),eenewtor(2,2,2,-ntyp:ntyp),
  54      &    ee(2,2,maxres),
  55      &    ctilde(2,2,maxres),
  56      &    dtilde(2,2,maxres),b1tilde(2,maxres),
  57      &    b2tilde(2,maxres),
  58      &    gtb1(2,maxres),gtb2(2,maxres),gtCC(2,2,maxres),
  59      &    gtDD(2,2,maxres),gtEE(2,2,maxres),
  60      &    nloctyp,iloctyp,itype2loc,SPLIT_FOURIERTOR