AMBER Archive (2004)

Subject: Re: AMBER: (no subject)

From: David A. Case (
Date: Wed Sep 29 2004 - 10:39:43 CDT

On Wed, Sep 29, 2004, Rasha Radwan wrote:

> I need to know how to build a topology and
> coordinate files for pure water box. I know how to solvate any molecule in a
> water box, but my main concern is to get the water box by itself without any
> thing being solvated inside it.

Probably the most straightforward thing to do is to solvate a single water
molecule with water...this gives you a box of pure water (which would need
to be equilibrated).

...good luck...dac

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