[gmx-users] Simulating crystalls

[David van der Spoel]

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.


> 
> -----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.
> 
> Mark
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. 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://folding.bmc.uu.se
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