[gmx-users] vdW cut-off to LJPME: Simulation crashes immediately
Udaya Dahal
dahal.udaya at gmail.com
Sun Apr 12 20:31:19 CEST 2020
Dear Gromacs Users,
I am trying to understand the long-range dispersion interaction between two
particles. I am trying to implement *LJPME *instead of *cut-off* for the
vdW interaction. The simulation runs fine with *vdw-type=cut-off *but as
soon as I changed to *LJPME *the simulation crashes after a few steps. Even
decreasing the time-step to 0.5 femtoseconds doesn't lead to a stable
simulation.Has anyone encountered similar problem?
I appreciate your input. The version i am using is *gromacs-2018.3*.
Thank you,
Udaya Dahal
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