[gmx-users] NVIDIA CUDA Alanine Scanning

Matthew Kenney matthew.kenney at cellsignal.com
Thu Jul 26 17:27:58 CEST 2018

Hi everyone,

I am attempting to find a means to perform Alanine scanning mutagenesis
with CUDA acceleration, but have yet to find a free/open-source option.
AMBER and Schrödinger appear to be the only options available for these
calculations on CUDA, and I'd like to avoid the hefty industry licences for
these programs. Hopefully, GROMACS is the solution.

Does anyone know if the tool GMXPBSA, or Free Energy Perturbation (FEP)
calculations happen to support CUDA? I ask because many programs I've
looked at claim overall CUDA support (ex: NAMD/VMD) but do not support FEP
and certain other types of calculations on CUDA. Any help is much
appreciated. Thanks!


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