Re: Recommended solvation box size

From: Guillaume LETELLIER (guillaume.letellier_at_cea.fr)
Date: Wed Aug 29 2007 - 06:25:55 CDT

hi Philip

The answer depends on your molecule flexibility and simulation parameters.

You must prevent your moldecule from seeing images of itself generated
by periodic conditions.
Therefore, your molecule should never approach the box edge beyond a
margin of half your cutoff distance.

Philip Peartree a écrit :
> Hi,
>
> I am running a simulation of a protein, and I wish to solvate in TIP3 waters.
> What would be the recommended distance from the protein to the edge of the
> periodic box that I need to solvate? Is 12 angstroms enough or would you
> recommend more?
>
> Philip Peartree
>
>

-- 
LETELLIER Guillaume
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