[gmx-developers] Gromacs Gentop
leeping at MIT.EDU
Wed Feb 3 17:10:35 CET 2010
Interesting - I didn't hear about gentop before. I have a Python script
that does something similar; it generates Gromacs topologies from a
Gaussian input file and extracts parameters from the OPLS-AA files.
I've also been working on a force matching code for a couple of years
now, which I've coded into my customized version of Gromacs 3.3.
On Wed, 2010-02-03 at 08:52 +0100, 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.
> 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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