Thank you Dan! That helps answer both questions actually. It makes sense
that the time increments from the restart files. When I looked at just
production data, I was seeing it as having already evolved the amount that
I equilibrated, which aligns with your explanation.
Best,
Shayna
On Thu, Jan 31, 2019 at 3:32 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> On Thu, Jan 31, 2019 at 2:44 PM Shayna Hilburg <shayna.hilburg.gmail.com>
> wrote:
> >
> > First, on some resources online I'm seeing that time units are (1/20.455)
> > ps, but the manual says that the time units are just in ps "unless
> > otherwise noted". When using frame.time from pytraj, are those units in
> ps?
>
> The manual is correct here - time for cpptraj/pytraj is reported in
> units of ps (again, unless otherwise noted). The 1/20.455 factor comes
> from using the AKMA units system and for users only matters when
> looking at raw output from velocity trajectories (as far as I know).
>
> >
> > Additionally, are the values cumulative if there are multiple simulations
> > performed (such as minimization, heating, production) or only within the
> > specific loaded trajectory? I assume it is cumulative of some sort since
> my
> > trajectory does not start at 0, but I'm not sure.
>
> Not sure exactly what you mean here - which values - time? By default,
> when you restart a simulation the time continues from whatever time is
> in the restart file.
>
> -Dan
>
> >
> > Any help is appreciated!
> > Thanks,
> > Shayna
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Received on Thu Jan 31 2019 - 13:00:02 PST
