[gmx-users] ab initio parallel tempering

Anthony Costa anthony.costa at gmail.com
Sat Jun 13 02:35:02 CEST 2009

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

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