[gmx-developers] Gromacs Gentop
David van der Spoel
spoel at xray.bmc.uu.se
Thu Feb 11 09:06:24 CET 2010
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.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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