On Fri, Feb 08, 2013, Thomas Evangelidis wrote:
>
> I want to start a second simulation from some point of the first one with
> different velocities, but I also need to reset the TIME(PS). Is there any
> way to do that either on the fly or "post hoc" with ptraj?
I'm sure I don't really understand what you are trying to do, but the starting
time is on the second line of a restart file. You could edit that to change
it. This would only affect what is printed in the "mdout" output file; ptraj
doesn't have a concept of the absolute origin of time: it just reads in trajin
files as specified in its input.
...dac
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Received on Fri Feb 08 2013 - 05:30:04 PST
