[gmx-users] tip5p.gro file

[David van der Spoel]

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.
________________________________________________________________________
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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