[gmx-users] freeze groups and com motion

[David van der Spoel]

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.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se