On Tue, Sep 28, 2010, Ben Roberts wrote:
>
> When I do this in ptraj, by dint of reading a restart file in,
> performing the wrapping procedure, and writing a restart file out, I
> find that the velocities are scrapped and replaced with zeroes.
Of course, ptraj (or things like Dan's alternative) should fix this.
> Is it safe to assume that atoms are moving in the same direction before
> and after the wrapping (so that a simple copy-and-paste can be done
> with the velocities)?
You should never need to "wrap" velocities, as far as I know. But it's easy
enough to check: run short simulations with and without imaging of
coordinates, and see what happens.
....dac
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Received on Wed Sep 29 2010 - 05:00:03 PDT
