Re: Inquiry about lipid membrane simulation

From: Kenno Vanommeslaeghe (
Date: Wed Jun 18 2014 - 10:20:24 CDT

On 06/17/2014 09:57 PM, Mo Chen wrote:
> 1) In CHARMM, the MMFP GEO PLANE ... is used to keep the non-crystal water
> molecules away from entering the hydrophobic core of lipid bilayer

I don't know what kind of study you're doing, but generally spoken, that
shouldn't be necessary, and is likely harmful. If, OTOH, the function of
the MMFP restraint is to keep the membrane aligned with the box, then
something can be said in favor of it (though I still would do it differently).

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