Dear all,
I am interested in calculating the solvation free energy of a molecule in
aqueous phase. I found from the Amber Manual that the PBSA module can be
used for this calculation. I am able to build the topology and coordinates
file about a molecule in a water box. However, I don't have the mdin file
for running PBSA. Can anyone share your mdin file for calculating the
solvation free energy using PBSA so that I can use as a reference? Thank
you!
Regards,
Jiaqi Jin
Metallurgical Engineering
University of Utah
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Received on Mon Apr 25 2016 - 16:00:03 PDT
