[gmx-users] How to get the all atom topology file for small molecule?
spoel at xray.bmc.uu.se
Tue Jan 20 23:16:02 CET 2004
On Tue, 2004-01-20 at 22:59, Yuhua Song wrote:
> Hi, everyone:
> I had got the united atom topology file for the small molecule using PRODRG.
> Because of the project request, I need to get the all-atom topology of the
> small molecule used for the analysis. Could someone give me some suggestions
> about how could I get the all atom topology of small molecule based on the
> united atom topology? or there are some other ways for me to get the all
> atom topology file of small molecule?
Not with a gromacs tool. Manually...
> Thank you very much,
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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