Dear All,
For calculating the G total using mmpbsa.py of AmberTools 1.5, the G total is the sumation of G gas and G sol. However, it seems that only VDWAALS and EEL terms are tanken into account for G gas, not internal energy terms (bond, angle, dihedral, 1-4VDW and 1-4EEL). Is this reasonable for G gas calculation? If so, how can the internal terms contribute to G binding?
Best Regards,
Xioling
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Received on Sun May 27 2012 - 23:30:02 PDT
