[gmx-users] Quasi-harmonic entropy calculations

[Chng Choon Peng]

Dear Dr de Groot,

   Thanks for the reply. We'll go ahead and see if there's any problems
encountered. :)


Regards,
Choon-Peng

On 11/28/03 4:07 PM, "Bert de Groot" <bgroot at gwdg.de> wrote:

> 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.
> 
> --
> 
> Bert
> 
> ____________________________________________________________________________
> 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
> http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
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