[gmx-users] Any way to not compute certain interactions?
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
Is this possible with Gromacs?
Kyle J. Huston
PhD Candidate, Chemical Engineering
University of Michigan
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