[gmx-users] continuation with different dt values

Mark Abraham mark.j.abraham at gmail.com
Wed Apr 5 08:23:00 CEST 2017


You can do as you please, the data fields are all dumb. However some tools
will notice the discontinuity, or fail to notice, so I would encourage you
to avoid doing this unless there's some scientific reason that suggests it.


On Tue, 4 Apr 2017 00:04 Dayhoff, Guy <gdayhoff at health.usf.edu> wrote:

> Hi,
>    I’m continuing a run and setting init-step as the total steps completed
> in the run i’m continuing from,
> if I change the dt for the continuation do I need to scale the steps
> previously taken? i.e going from dt = 1
> to dt =2, completing 100 steps in the first sim, does init-step take the
> value 100 regardless of the change in dt?
> My Best,
>    Guy Dayhoff
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