[gmx-users] Quasi-harmonic entropy calculations

Bert de Groot bgroot at gwdg.de
Fri Nov 28 09:08:01 CET 2003

Chng Choon Peng wrote:
> Dear all users,
>   We're trying to perform quasi-harmonic analysis to obtain the entropy for
> a protein system simulated with GROMACS and don't seem to find any tools
> available under GROMACS or WHAT-IF. Is it that we could use g_covar to
> obtain the eigenvalues/eigenvectors and build the entropy from there?

yes, use g_covar. The eigenvalues in xvg format can be easily parsed.



Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de

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