[gmx-users] mdrun-adjusted cutoffs?!

Mark Abraham 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,
> Alex
> --
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list