[AMBER] Free energy decomposing calculation time with MMPBSA.py

From: Houcemeddine Othman <houcemoo.gmail.com>
Date: Mon, 12 Jan 2015 11:12:17 +0100

This is may be a generic question. I am trying to run free energy
decomposing on a protein-protein complex with 5500 (36 amino acids for the
ligand and 333 for the receptor) atoms. The simulation took nearly one week
and it is still running. I tried the Ras-Raf case complex from Amber
tutorials and it took just 3h to complete the simulation. I would like to
know if there is a way to estimate the calculation time required for the

input file:
   endframe=10, verbose=1,
  igb=5, saltcon=0.150,

Best regards
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Received on Mon Jan 12 2015 - 02:30:02 PST
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