To get velocities to match mdcrd, you need to save mdvel as well,
then manually compose restrts from corresponding frames of mdcrd/mdvel.
Note that these will truncate precision so won't be as fully equilibrated
as the trajectories they came from. This is true to a lesser degree for
non-netcdf restrts, since they have less precision than the binary
format.
Once upon a time there was talk of an option to dump multiple restrt
files during the trajectory, not sure what the status of that is.
Bill
Sidney Elmer <paulymer.gmail.com> wrote:
> Hi,
>
> I set up my simulation with the following flags: ioutfm = 1, ntwv = -1,
> with the expectation that I would be able to pull restart files from any of
> the frames saved in the mdcrd file. However, when I output the frames into
> individual restart files using ptraj:
>
> trajin mdcrd
> trajout frame restart
> go
>
>
> all of the velocities are 0.000000. Did I do something wrong? How do I
> get the restart files with the velocities as I was expecting? Thanks for
> your help.
>
> Sid
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Received on Tue Jan 24 2012 - 16:30:03 PST
