[gmx-users] Simulating crystalls

Mark Abraham Mark.Abraham at anu.edu.au
Tue May 23 15:19:56 CEST 2006

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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