AMBER Archive (2008)

Subject: RE: AMBER: peptide MD

From: Beale, John (jbeale_at_stlcop.edu)
Date: Mon Oct 27 2008 - 12:13:47 CDT

I have a PDB file, no constraints.

-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
Of Carlos Simmerling
Sent: Monday, October 27, 2008 12:05 PM
To: amber_at_scripps.edu
Subject: Re: AMBER: peptide MD

it depends a lot on whether you have a structure or not, or any
constraints.

On 10/27/08, Beale, John <jbeale_at_stlcop.edu> wrote:
> I need to set up a system to use MD simulate the interaction of two
> decameric peptides in explicit solvent. I need some guidance. Can I
use
> LEaP to set up such a system? How do I proceed?
>
>
>
> John
>
>
>
> 

-- 
===================================================================
Carlos L. Simmerling, Ph.D.
Professor, Department of Chemistry
CMM Bldg, Room G80           Phone: (631) 632-1336   Fax: 632-1555
Stony Brook University           E-mail: carlos.simmerling_at_gmail.com
Stony Brook, NY 11794-5115 Web: http://comp.chem.sunysb.edu
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