[AMBER] Truncated NMODE calculation with MMPBSA.py.MPI

From: Wan, Shunzhou <shunzhou.wan.ucl.ac.uk>
Date: Tue, 23 Jun 2020 16:34:57 +0000


I am trying to perform NMODE calculation for a large set of ligand-protein complexes using MMPBSA.py.MPI. Some of the molecular systems are fairly big, with more than 400 amino acids. The full NMODE calculation is hence too expensive, if possible (some of them may run out of memory). I'm aware of the truncated NMODE approach published in J. Chem. Inf. Model. 2012. Does anyone know if AmberTools already has this function in the python version MMPBSA.py.MPI, or has plans to implement it?

Thanks a lot.

Shunzhou Wan

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Received on Tue Jun 23 2020 - 10:00:03 PDT
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