Re: [AMBER] Confined box for implicit solvent simulations

From: David Cerutti <>
Date: Tue, 23 Jul 2019 14:49:37 -0400

I don't think we handle implicit solvent and periodic boundary conditions
at the same time. For a system that large, implicit solvent (the way we
implement it) would be much slower than explicit solvent, anyway, and the
consensus is that implicit solvent is not as accurate. A large speedup and
sampling capability are needed to justify implicit solvent calculations,
although there are cases where that is true. CHARMM has implemented
implicit solvent membranes, but in those cases the membrane itself is a
different dielectric regime, another form of implicit solvation amidst the


On Tue, Jul 23, 2019 at 2:10 PM Mohammad Hassan Khatami <> wrote:

> Hi everyone!
> I am trying to run simulations of lipid membrane in an implicit solvent.
> However, I am unable to define a box for the implicit solvent simulations.
> Is there anyway around it?
> Best,
> Mohammad
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Received on Tue Jul 23 2019 - 12:00:01 PDT
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