Re: namd simulation for solids withoy solvation

From: Kenno Vanommeslaeghe (
Date: Thu Nov 13 2014 - 11:50:51 CST

 From a microscopic POV, every particle in your powder is a gigantic
crystal. So all you need to do is set up a crystal simulation using the
unit cell from the PDB. The only thing you need to be careful about is
that even though your powder looks dry, it's full of water that is not
resolved in the X-ray structure, so you do actually need to run some kind
of solvation protocol.

On 11/13/2014 01:02 AM, Subbusinger N wrote:
> Hi,
> I want to simulate solid crystal powder. I don't need to solvate it. How
> to prepare the input files and proceed for the simulation.
> thanks in advance
> Subrahmanyam,
> Research scholar

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