Re: How to treat electrostatics in crystal lattice MD simulation

From: Peter Freddolino (
Date: Mon Sep 07 2020 - 09:46:13 CDT

Hi Matthew,
What you've described really ought to work, and I've done similar
simulations before. I don't see the config file here - can you please
attach it?

On Mon, Sep 7, 2020 at 8:08 AM Matthew Guberman-Pfeffer <> wrote:

> Dear NAMD community,
> I am trying to run MD simulations that reproduce the crystalline
> environment, as closely as possible, for a protein. I’ve defined my
> simulation cell to be equal to one crystallographic unit cell, which
> requires that a fraction of the protein hangs over the unit cell boundary--0000000000005da32b05aeba4826--

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