AMBER Archive (2008)

Subject: Re: AMBER: silica slab

From: David A. Case (case_at_scripps.edu)
Date: Tue Feb 05 2008 - 12:00:33 CST

On Tue, Feb 05, 2008, Arturas Ziemys wrote:
>
> I have problems preparing pure Si slab. I have constructed Si slab
> (crystal), but when I run antechamber i get Error (liek below).

This is not surprising. Amber was developed for molecular simulations
(primarily for biomolecules), not for crystals. Antechamber only works on
molecules, and its parameterization is for organic molecules.

I can't think of anyway to use antechamber to develop parameters for Si slabs,
and you will probably have to do this "by hand" (or by adapting published
parameters from other investigators.)

...dac

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