Re: [AMBER] confusions about some thermodynamic properties

From: <>
Date: Tue, 19 Jul 2011 04:12:30 -0400 (EDT)


I see nothing obviously wrong with your simulation input on first glance.
You may want to give more information on what you expected vs. what you
got. If I were you, I'd compare the values you got to published data and
experiment where possible. If your values are e.g. within 3% of published
results, I would probably account the difference to minor simulation
details. If you find large deviations, then you would need to look into
differences between your work and others and try to figure where they may
come from. People on the Amber list will gladly help with technical
questions, but we cant comment on the scientific part, because only you
know precisely what you want to do.

Kind Regards,

Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854

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Received on Tue Jul 19 2011 - 01:30:03 PDT
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