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

[Kyle Huston]

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?

Thanks!
Kyle


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