[gmx-users] unusual trajectory
nedomacho at gmail.com
Mon Jul 23 06:50:54 CEST 2018
Group selection depends on what you want to see in the output
trajectory. What I am trying to say is that per se nothing wrong seems
to be happening -- you just have things crossing periodic boundaries.
The messages about inconsistent shifts could also mean atom shifts
across boundaries, which is normal, though I don't recall ever seeing
such messages from trjconv, and I work with solid structures under PBC
and these messages always popup with other stuff, like gmx rdf, etc. At
the same time, there _could_ of course be issues with your topology and
your simulation. Noone can help with that, given this information.
On 7/22/2018 10:36 PM, Atila Petrosian wrote:
> Dear Alex,
> Which group I should select (system, CNT or lig)?
> After selecting each of them:
> There were 44 inconsistent shifts. Check your topology
> I'm confused.
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