[gmx-users] Entropy calculation from normal modes

Marc Baaden baaden at smplinux.de
Mon Oct 11 11:29:08 CEST 2004


I would like to calculate entropy estimates from normal modes
obtained with Gromacs, and wonder whether anybody has experience
with this approach, and in an ideal world might be willing to
share eventual post-processing scripts for the treatment of the
raw normal mode data.

Entropy estimation from covariance analysis seems to be an easier
route, but heavily dependent on convergence issues, which is why
I am not keen on using this approach.

Any other suggestions ?


 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden at smplinux.de      -      http://www.marc-baaden.de
 FAX: +49 697912 39550  -  Tel: +33 15841 5176 ou +33 609 843217

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