[gmx-users] WARNING

[Bratin Kumar Das]

Thank you for your reply sir. In this case can I use .The file to compute
potential energies.

On Tue 20 Aug, 2019, 4:40 PM Mark Abraham, <mark.j.abraham at gmail.com> wrote:

> 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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