Re: AMBER: (no subject)

From: David A. Case <>
Date: Wed, 29 Sep 2004 08:39:43 -0700

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

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed Sep 29 2004 - 16:53:01 PDT
Custom Search