On Sat, Mar 28, 2015, vijay kumar narsapuram wrote:
>
> I have successfully calculated DeltaG for my systems for namd generated
> trajectories using CHAMBER in Parmed-Master and MMPBSA.py in Ambertools14.
> For calculating overall free energy change, I need to remove vibrational
> entropy part form the DeltaG calculated.
Not sure why one would want to do this....but the normal mode output files
will have the decomposition of the vibrational free energies into enthalpy
and entropy terms. So all you should have to do is to extract the vibrational
entropy from each output file and average the results.
....dac
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Received on Sat Mar 28 2015 - 15:30:02 PDT
