[gmx-users] Quasi-harmonic entropy calculations

Chng Choon Peng cpchng at bii.a-star.edu.sg
Fri Nov 28 07:54:00 CET 2003

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.


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

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