[gmx-users] Simulating crystalls
Mark.Abraham at anu.edu.au
Tue May 23 21:07:14 CEST 2006
David van der Spoel wrote:
> Gale, Ella wrote:
>> Thanks for the advice, but my force-field has no charges and hence no
>> coulomb potential, so I want the atoms to interact with itself via the
>> Van der Waals functions. I'm using 3.2.1 at the moment and there is no
>> option to use any of the Ewald summation techniques. Is this something
>> that has been added in the most recent version?
> Ewald variant are only for Coulomb so far. You can use a normal cutoff
> or a shifted cutoff.
One or two of the early PME papers describe implementation details for
LJ PME, but I am not immediately aware of a modern MD code that
implements it. If you want it, shop around.
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