AMBER Archive (2008)

Subject: Re: AMBER: Constant pH dynamics

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Tue Dec 09 2008 - 10:24:17 CST

Dear John,
Indeed, this is possible.
Take a look under 'tests' in the amber directory. There is also a good
amount of information in the manual.
Adrian

Beale, John wrote:
> Can someone tell me how to set up and run dynamics at constant pH? Is it
> possible to set the pH to some arbitrary value? I looked in the archive
> and found no information about this.
>
>
>
> John
>
>
>
>
>
> 

-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
                             Quantum Theory Project
                            Department of Chemistry

                  Senior Editor. Journal of Physical Chemistry
                           American Chemical Society

University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian_at_qtp.ufl.edu
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