[gmx-users] resuming run

Mark Abraham mark.j.abraham at gmail.com
Wed Jan 10 00:08:10 CET 2018


Extending simulations is covered at
whether you can hope to reproduce a published finding depends on quite a
few things.


On Tue, Jan 9, 2018 at 6:31 PM rose rahmani <rose.rhmn93 at gmail.com> wrote:

> Hi;
> i'm doing umbrella sampling. When i compare the PMF with literature it's
> similar in TREND, but peaks are not as sharp as literature( my system and
> literature are very similar ). if i increase the simulation time(for
> example from 4ns to 40ns), is there any possibility that i maybe see the
> sharp peaks in my sytem too?if yes, how can i run simulation to continue
> the run just after 4ns (to 40ns) NOT again from 0ns?
> With regards
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