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MMGBSA Study Group
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Miller2012MMPBSA_ch #15

Open cramg opened 3 years ago

cramg commented 3 years ago

Miller, Bill R, T Dwight McGee, Jason M Swails, Nadine Homeyer, Holger Gohlke, and Adrian E Roitberg. “MMPBSA.Py : An Efficient Program for End-State Free Energy Calculations.” Journal of Chemical Theory and Computation 8, no. 9 (2012): 3314–21.

cramg commented 3 years ago

A brief manual for the MMPBSA.py program is presented in this document. Some advantages of using this program, such as automatizing calculation and verification of topologies, are exposed. Something interesting was the Free Energy Decomposition schemes, and I believe understanding Alanine scanning may be useful for the present project.