Allow user to change parameters in MMGBSA.

IFMlab / ChemFlow

Computational Chemistry Workflows

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Allow user to change parameters in MMGBSA. #35

Open diegoenry opened 6 years ago

diegoenry commented 6 years ago

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.

diegoenry commented 6 years ago

In addition user may change:

Minimization: Number of Minimization Cycles

MD: Simulation Lenght.

MMGBSA (postprocessing): 1) ante-MMGBSA.py parameters must match the desired PB/GB model. 2) Frame interval to compute MM-PB/GBSA.