[gmx-users] WARNING

[John Whittaker]

If your trajectory has position information, then yes, it can be used to
compute potential energies.

> 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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