[gmx-users] gromacs+CHARMM36+GPUs induces protein-membrane system collapse?

Ramon Guixà ramonguixxa at gmail.com
Wed Oct 31 13:37:29 CET 2018

Hi again,

Just confirmed that when I run the same tpr file for 500 ns using only
CPUs, no problems arise, please check it out here:

I mean, is this a bug? Most of my computer resources are GPU-based, is
there anything I can change in the set-up or compilation so I can simulate
using gromacs, CHARMM36, and GPUs?


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