Re: [AMBER] force field of molecular crystals

From: case <case.biomaps.rutgers.edu>
Date: Mon, 19 Sep 2011 22:06:23 -0400

On Mon, Sep 19, 2011, jun kit wrote:

> But now I did have all the crystal lattice parameters and space group,
> still solve it using first step?
>
>
> You should run antechamber on single, individual, relatively small,
> closed-shell organic molecules.  So item 1 below sounds closest, given that we
> don't know what is in each unit cell.

I don't understand what you mean by "solve it". Force fields are
(typically) generated on gas-phase individual molecules, then those
molecules are assembled into a crystal (or a liquid) to carry out the
simulation. Of course, this may not be enough, and you may need to tweak
the force field based on initial crystal simulations.

...dac


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Received on Mon Sep 19 2011 - 19:30:03 PDT
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