Re: [AMBER] pytraj time

From: Daniel Roe <>
Date: Thu, 31 Jan 2019 15:32:17 -0500


On Thu, Jan 31, 2019 at 2:44 PM Shayna Hilburg <> 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.


> Any help is appreciated!
> Thanks,
> Shayna
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Received on Thu Jan 31 2019 - 13:00:02 PST
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