[gmx-users] ab initio parallel tempering

[Anthony Costa]

hi all,

i am interested in doing full ab initio molecular dynamics using
gromacs, coupled to either GAMESS or Gaussian. i am not interested in
using any single or multilayer QM/MM scheme. it doesn't appear that
gromacs supports a full QM system. does anyone know the origin of this
limitation? or, perhaps any easy ways/tricks around it?

traditionally i would do this with other software, though i am
interested specifically in doing parallel tempering work at the ab
initio level, and gromacs is a good fit.

secondly, information on coupling gromacs to GAMESS or Gaussian is
sparse. any links to known documentation would be welcome!

thanks in advance,
anthony

-- 
Anthony B. Costa
Purdue University
Department of Chemistry
560 Oval Drive, #365
West Lafayette, IN 47907