[gmx-users] PBC conditions for Vacuum simulation

Mark Abraham mark.j.abraham at gmail.com
Sun Feb 10 10:58:10 CET 2019


No. Models without cutoffs will scale badly with particle count. Adding
cutoffs is not always a performance win either, because while that saves
computation of interactions, it adds the need to periodically search for
which particle interactions to compute.


On Sat., 9 Feb. 2019, 17:24 Neena Susan Eappen, <
neena.susaneappen at mail.utoronto.ca> wrote:

> Hello gromacs users,
> I am trying to model a peptide in gas phase which requires proper
> conditions like: no PBC, no cut-offs for VanderWaals and electrostatics,
> coulomb type not PME. However, this increases computational time by N^2 for
> N number of atoms. Is there a way to mitigate this?
> Many thanks,
> Neena
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