[gmx-users] Simulating crystalls

Gale, Ella ella.gale at imperial.ac.uk
Tue May 23 11:57:09 CEST 2006


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.

Any ideas?


Ella Gale
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