[gmx-users] tip5p.gro file
David van der Spoel
spoel at xray.bmc.uu.se
Mon Jan 19 09:26:01 CET 2004
On Wed, 2004-01-14 at 18:10, Anton Feenstra wrote:
> Marivi Fernandez-Serra wrote:
> > Dear all
> > I'd like to perform some test calculations with tip5p model for water,
> > and I've the tip5p.itp file, but in order to generate my box I also need
> > an initial configuration file, tip5p.gro. Could anyone help me to find
> > this file?
> It may not be available in Gromacs, you should try the authors of the
> tip5p model (sorry, forgot who they were...). Otherwise, you could
> generate it out of the spc216.gro by adding particles, and in the last
> resort to can generate a lattice of tip5p water molecules with genconf
> and run it to equilibrium.
A tip5p.gro and tip5p.itp are in the current CVS, together with update
ffopls.itp. The 3.2.0 version will have support for it.
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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