[gmx-developers] Gromacs Gentop
ake.sandgren at hpc2n.umu.se
Thu Feb 11 09:17:27 CET 2010
On Thu, 2010-02-11 at 09:06 +0100, David van der Spoel wrote:
> On 2/11/10 8:49 AM, Ake Sandgren wrote:
> > On Thu, 2010-02-11 at 08:27 +0100, David van der Spoel wrote:
> >> Currently it can read Gaussian03 files and it extracts the ESP, charge,
> >> multipoles and some more stuff. There is no apriori reason why it
> >> shouldn't be possible to read this kind of stuff from other QM packages
> >> as well. However, the whole point is that users would not need to use QM
> >> anymore (only force field developers). The plan is to solicit
> >> testers/developers as soon as we submit the first paper (hopefully soon).
> > Not sure i'm understanding this correctly. Does this mean that the
> > gromacs/gaussian, gromacs/gamess-uk interfaces won't be needed anymore
> > for QM/MM calcs?
> No... gentop will be a program to generate charges and topologies. It
> has nothing to do with QM/MM.
Ok, it did sound a bit too good :-)
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se
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