Hi Dears,
I try to calculate the binding free energy of a complex.If I am wrong, please correct me, as I know in this estimation, entropy component is neglected, but I have come across to following option in amber manual:
"""entropy : Specifies whether or not a quasi-harmonic entropy approximation is made with ptraj.
Allowed values are 0: Don’t. 1: Do (Default = 0)"""
What does this mean?? If I assign 0/1 what does it happen?
Would be grateful for any advice.
Berk.
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Received on Sun May 31 2015 - 23:30:02 PDT
