[gmx-users] Simulating crystalls

[Mark Abraham]

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.

Mark