[gmx-users] ab initio parallel tempering

Mark Abraham Mark.Abraham at anu.edu.au
Sat Jun 13 02:44:43 CEST 2009

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


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