source/cluster/wham/src-M/COMMON.FFIELD

   1 C-----------------------------------------------------------------------
   2 C The following COMMON block selects the type of the force field used in
   3 C calculations and defines weights of various energy terms.
   4 C 12/1/95 wcorr added
   5 C-----------------------------------------------------------------------
   6       double precision wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc,
   7      &  wtube,
   8      &   wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,wturn6,
   9      &    wvdwpp,wbond,weights,scal14,scalscp,cutoff_corr,delt_corr,
  10      &    r0_corr,wliptran
  11       integer ipot,n_ene_comp,rescale_mode
  12       common /ffield/ wsc,wscp,welec,wstrain,wtor,wtor_d,wang,wscloc,
  13      &  wtube,
  14      &   wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,wturn6,
  15      &    wvdwpp,wbond,wliptran,weights(max_ene),scalscp,
  16      &    scal14,cutoff_corr,delt_corr,r0_corr,ipot,n_ene_comp,
  17      &    rescale_mode
  18       common /potentials/ potname(5)
  19       character*3 potname
  20 C-----------------------------------------------------------------------
  21 C wlong,welec,wtor,wang,wscloc are the weight of the energy terms
  22 C corresponding to side-chain, electrostatic, torsional, valence-angle,
  23 C and local side-chain terms.
  24 C
  25 C IPOT determines which SC...SC interaction potential will be used:
  26 C 1 - LJ:  2n-n Lennard-Jones
  27 C 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones)
  28 C 3 - BP;  Berne-Pechukas (angular dependence)
  29 C 4 - GB;  Gay-Berne (angular dependence)
  30 C 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
  31 C------------------------------------------------------------------------