source/unres/src_MD-M-SAXS.safe/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       integer n_ene_comp,rescale_mode,ipot
   7       logical scale_umb
   8       double precision wsc,wscp,welec,wbond,wstrain,wtor,wtor_d,wang,
   9      &  wtube,
  10      &  wscloc,wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,
  11      &  wturn6,wvdwpp,weights,wliptran,wumb,wsaxs,temp0,
  12      &  scal14,cutoff_corr,delt_corr,r0_corr
  13       common /ffield/ wsc,wscp,welec,wbond,wstrain,wtor,wtor_d,wang,
  14      &  wtube,
  15      &  wscloc,wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,
  16      &  wturn6,wvdwpp,weights(n_ene),wliptran,wumb,wsaxs,temp0,
  17      &  scal14,cutoff_corr,delt_corr,r0_corr,ipot,n_ene_comp,
  18      &  rescale_mode,scale_umb
  19       common /potentials/ potname(5)
  20       character*3 potname
  21 C-----------------------------------------------------------------------
  22 C wlong,welec,wtor,wang,wscloc are the weight of the energy terms
  23 C corresponding to side-chain, electrostatic, torsional, valence-angle,
  24 C and local side-chain terms.
  25 C
  26 C IPOT determines which SC...SC interaction potential will be used:
  27 C 1 - LJ:  2n-n Lennard-Jones
  28 C 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones)
  29 C 3 - BP;  Berne-Pechukas (angular dependence)
  30 C 4 - GB;  Gay-Berne (angular dependence)
  31 C 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
  32 C------------------------------------------------------------------------