Re: your mail

From: jim caldwell <>
Date: Mon 14 Jan 2002 11:01:44 -0800 (PST)

YES! That's the way the code is supposed to work. You need different
md.rst files if you want to sample different conformation spaces (using
the same file).


On Mon, 14 Jan 2002, Sophia Kondratova wrote:

> I have a question regarding free energy calculations that I am performing.
> First I do a free energy calculation using an md .rst file and I get an output
> file with a certain answer. When I repeat the calculation, I get exactly the
> same free energy to the decimal point. As a matter of fact, the 2nd trial
> gibbs.out file looks like an exact copy of the first .out file to each and
> every word and number (every single pressure, elec energy,free energy diff at
> each step, etc is exactly the same). Could this be correct. I am using the
> same md .rst file for both runs and I am using the same input file for both
> (just to mention that I am using electrostatic decoupling for my free energy
> calculations)
> Any help would be appreciated
> Sophia Kondratova
> University of New Brunswick
> Canada

James W. Caldwell (voice) 415-476-8603
Department of Pharmaceutical Chemistry (fax) 415-502-1411
Mail Stop 0446 (email)
513 Parnassus Avenue
University of California
San Francisco, CA 94143-0446
Received on Mon Jan 14 2002 - 11:01:44 PST
Custom Search