[gmx-users] Calculation of configurational entropy

[Saumyak Mukherjee]

Dear Users,

I want to calculate the configurational entropy of certain water molecules
in a protein water system. Can you kindly inform me how to do it?

>From different forums I have seen that it can be down by using g_covar and
g_anaeig programs. But I don't clearly understand the use. From this I am
getting just a single entropy value. How an I get the entropy as a function
of time?

Thanks in advance,
Saumyak

-- 
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*Saumyak Mukherjee*

Junior Research Fellow
Prof. Biman Bagchi's Group
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore - 560012

Mob : 8017292426
Alternative e-mail : saumyakmukherjee at gmail.com
                                smukherjee at sscu.iisc.ernet.in
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