[gmx-users] mdrun-adjusted cutoffs?!
mark.j.abraham at gmail.com
Wed Dec 5 23:36:55 CET 2018
There's quite detailed discussion of the treatment of pair searching in
section 3.4.2 of the reference manual. Perhaps that clarifies things? We're
not aware of a reason to want to control things manually, but if you have
one, we're keen to hear of it!
On Wed., 5 Dec. 2018, 09:59 Alex <nedomacho at gmail.com wrote:
> Hi all,
> We've long noticed that at the beginning of simulations mdrun goes through
> what seems like trying to adjust the short-range NB radii to its liking.
> What is up with that and does this mean that every simulation proceeds with
> a new cutoff? If so, is there a way to disable this?
> Thank you,
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