AMBER Archive (2003)

Subject: Re: PBC without solvent

From: David A. Case (case_at_scripps.edu)
Date: Tue Mar 18 2003 - 09:38:04 CST

On Tue, Mar 18, 2003, Franck Chevalier wrote:

> I have a new question about using Periodic boundary condition in AMBER
> 6.0. Is it possible to run PBC dynamics without including solvent in my
> input files (.crd and .top)? I would like first to equilibrate my system
> with PBC before adding the solvent (water). I read that the dimensions
> of the box have to be written in the .crd and .top files.
>

I don't understand why you want to do this. How big is your box? Do
you expect solute molecules in different cells to interact with one another?
(Amber is not set up to handle calculations of that sort). What is wrong
with the two "standard" options (equilibrating in vacuum, then adding water;
add water, then equilibrating the whole system)?

..regards...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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