[gmx-users] Calculation of Cv

[Saumyak Mukherjee]

Dear all,

I have written a FORTRAN 90 code to calculate Cv. Now I want to calculate
the Cv of protein. I ran the simulation with energygrps = Protein SOL. So I
have separate self and cross terms for all.

Which energy terms shall I include in calculation of Cv? Shall I take only
the "SR" terms or anything else?

Thanks and regards,
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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