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Allow user to change parameters in MMGBSA. #35

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diegoenry opened this issue Jul 11, 2018 · 1 comment
Open

Allow user to change parameters in MMGBSA. #35

diegoenry opened this issue Jul 11, 2018 · 1 comment
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@diegoenry @donadef

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@diegoenry
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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.
@diegoenry
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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.

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@diegoenry @donadef