On Tue, Aug 27, 2024, Meyer, Olivia (meyerok) via AMBER wrote:
>
>I am interested in converting AMBER-generated velocities to
>LAMMPS-equivalent velocities to continue simulations with LAMMPS. Because
>the scale factor for the velocities in AMBER is 20.455 ps,
>(Angstroms/20.455 ps), and for LAMMPS this is 48.8821 fs (Angstroms/48.8821
>fs), do I just need to use these conversion factors to convert to LAMMPS
>velocities?
It looks like you are misreading the Amber units (e.g. here:
https://ambermd.org/FileFormats.php#restart). As this web page states, the
Amber velocities are Ang per (1/20.455) ps, which is the same as
Ang per 0.04888 ps, or Ang per 48.887 fs. Aside from a slight round-off
difference, it sounds like LAMMPS and Amber have the save velocity
convention. (Caveat: I'm not a LAMPPS user.)
...hope this helps....dac
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Received on Tue Aug 27 2024 - 21:00:03 PDT
