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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