[gmx-users] WARNING

[Mark Abraham]

Hi,

You're doing a rerun from a trajectory file that probably doesn't have
velocities in it. mdrun can compute potential energies from the position
coordinates, but these other quantities can't be computed from just the
position coordinates. mdrun can't know what you're expecting to be correct,
so it's being helpful. (More recent versions of rerun simply don't attempt
compute these things.)

Mark

On Tue, 20 Aug 2019 at 12:28, Bratin Kumar Das <177cy500.bratin at nitk.edu.in>
wrote:

> Dear all,
>              During the calculation of interaction energy i found one
> warning
> WARNING: Some frames do not contain velocities.
>          Ekin, temperature and pressure are incorrect,
>          the virial will be incorrect when constraints are present.But in
> the quilibration step the temp and pressure were attained properly. Why
> this warning is coming?
> --
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