[gmx-users] Any way to not compute certain interactions?

Kyle Huston khuston at umich.edu
Thu Mar 3 16:57:26 CET 2016

Hi Gromacs users,

I'm using stochastic dynamics, and I am simulating a chain molecule near a
wall made of frozen beads. Since the wall beads are numerous and frozen, I
would prefer if Gromacs did not compute neighbor lists and forces between
them (I can see this is taking the most time), but I don't see any obvious
way to "turn off" their interactions in a way that boosts performance.

Freezing the wall beads does not improve the performance versus using
harmonic restraints.

Is this possible with Gromacs?


Kyle J. Huston
PhD Candidate, Chemical Engineering
University of Michigan

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