[gmx-users] Simulating crystalls

Gale, Ella ella.gale at imperial.ac.uk
Tue May 23 19:01:44 CEST 2006

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? 

-----Original Message-----
From: gmx-users-bounces at gromacs.org on behalf of Mark Abraham
Sent: Tue 5/23/2006 2:19 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Simulating crystalls
Gale, Ella wrote:
> Hi,
> I was wondering is it possible to simulate a crystall by just simulating 
> a unit cell in GROMACS? I want the molecule to be able to interact with 
> the images of itself, but I don't seem to be able to set rlist, rvdw or 
> rcoulomb any larger than half the unit cell size, which explicitly 
> prevents my molecule from interacting with itself.

Use Ewald, or preferably particle-mesh Ewald (PME) for crystalline 
systems. That was what they were invented for.

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