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Allow user to change parameters in MMGBSA. #35
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In addition user may change: Minimization: Number of Minimization Cycles MD: Simulation Lenght. MMGBSA (postprocessing):
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Enable GBSA models igb=1,2,5,8
Implement PBSA (igb=RTFM)
Most GB/PB model parameters are auto-assigned during runtime (AMBER) for Minimization and MD simulations after "igb" is defined.
For MM(PB,GB)SA post-processing it is mandatory to modifty the TOPOLOGY using "ante-MMGBSA.py" .
Make sure to use the proper setup for each model.
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