[gmx-users] Adding a new molecule
spoel at xray.bmc.uu.se
Tue Feb 22 07:50:30 CET 2005
On Tue, 2005-02-22 at 01:18 -0500, Ramachandra Rao Gullapalli wrote:
> Dear Dr Spoel
> This may seem like a very stupid question, but how do i build the topology for a
> new molecule, like a dye which im trying to simulate within the lipid bilayer?
> Having built the topology and the coordinate files, how do i incorporate the dye
> molecule in the lipid bilayer?
Use prodrg (see website) and / or do it manually (chapter 5 of the
> Thank you very much for your time
> The important thing is not to stop questioning. Curiosity has its own reason for existing...
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David van der Spoel, PhD, Assoc. 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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