Re: [AMBER] Simulating a periodic System about Molecular Crystal

From: case <>
Date: Sun, 5 Jun 2011 10:26:22 -0400

On Sun, Jun 05, 2011, hanlu0366 wrote:
> I am simulating a Molecular Crystal by AmberTools 1.5 & Amber 11. I
> established a pdb of supercell sucessfully by methods in Amber turials

Have you tried to follow Tutorial A13? That should help a lot in setting up
crystal simulations. You would ordinarily *not* use setBox in LEaP, but the
more specialized preparation tools listed there.

...good luck....dac

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Received on Sun Jun 05 2011 - 07:30:02 PDT
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