[gmx-developers] Gromacs Gentop

David van der Spoel spoel at xray.bmc.uu.se
Thu Feb 11 08:27:49 CET 2010

On 2/10/10 5:33 PM, Alexey Shvetsov wrote:
> On Среда 03 февраля 2010 10:52:26 David van der Spoel wrote:
>> On 2/2/10 11:23 PM, Alexey Shvetsov wrote:
>>> 	Hi all!
>>> I saw that in gmx-commit ml there is project "Gromacs gentop".
>>> What is it? Is it new tool to generate topologies?
>> Yes, topologies and force fields.
>> This is not production quality software yet, however, this is why it is
>> not available to everyone.
> Will it support gamess-us for qm charge caclulations?
> And will it be available for testing?
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).

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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