AMBER Archive (2007)

Subject: Re: AMBER: Hydration points

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue May 29 2007 - 16:34:54 CDT

you can use the ptraj grid command.
page 252 of the amber9 manual.
also web search for ptraj water grid.

On 5/29/07, Cenk Andac <cenk_andac_at_yahoo.com> wrote:
>
> Dear Amber community,
>
> I was wondering if it is possible to determine hydration points in a TIP3
> water solvated binding site over an MD trajectory? If so how?
>
> best regards,
>
> jenk
>
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-- 
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor                 Phone: (631) 632-1336
Center for Structural Biology       Fax:   (631) 632-1555
CMM Bldg, Room G80
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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