[gmx-users] Any way to not compute certain interactions?
André Farias de Moura
moura at ufscar.br
Thu Mar 3 20:38:38 CET 2016
you should read the manual thoroughly before asking, you could have found
on your own an mdp option that does just that: energygrp-excl
On Thu, Mar 3, 2016 at 12:57 PM, Kyle Huston <khuston at umich.edu> wrote:
> 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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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
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