From: Peter Freddolino (petefred_at_umich.edu)
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?
Thanks,
Peter
On Mon, Sep 7, 2020 at 8:08 AM Matthew Guberman-Pfeffer <
matthew.guberman-pfeffer_at_yale.edu> 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--
This archive was generated by hypermail 2.1.6 : Fri Dec 31 2021 - 23:17:09 CST