Anthony Costa wrote:
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!
I can only suggest starting here http://oldwiki.gromacs.org/index.php/QMMM
Mark
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