[gmx-users] Quasi-harmonic entropy calculations

[Chng Choon Peng]

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?

Thank you.

Regards,
Choon-Peng

-- 
Mr. Choon-Peng CHNG
Research Associate
BioInformatics Institute, BMSI, A*STAR
30 Biopolis Street
#07-01 Matrix Building
Singapore 138671
Tel (O): +65 64788301 Fax (O): +65 64789047
www.bii.a-star.edu.sg/~cpchng