Zhou Bo wrote:
Dear Fellow Users,
I am modeling a system of a monolayer adsorbed on a water/solid
interface. I just freeze the solid substrate, and I use ewald_geometry =
3dc in the mdp file (a vaccum boundary is upon the water). As the mass
of the monolayer is 3 times less than the substrate, and 13 times less
than the solvent, I am not sure whether or not I should remove the com
motion of the whole system. Does anyone have any suggestions?
don't do anything else to stuff you've frozen (e.g. no constraints
either). you can stopcm the monolayer+water, or separate.
Thank you
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--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
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