[gmx-users] tip5p.gro file

[Anton Feenstra]

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.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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