[gmx-users] rerun warning

Mark Abraham mark.abraham at anu.edu.au
Thu Sep 16 12:12:09 CEST 2010

----- Original Message -----
From: "Poojari, Chetan" <c.poojari at fz-juelich.de>
Date: Thursday, September 16, 2010 20:04
Subject: [gmx-users] rerun warning
To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>

> Hi,
> I am doing  rerun to calculate  LJ-SR & coul-SR 
> interactions and  other energy terms for energygrps defined 
> in mdp file.
> I have constrained all bonds with lincs algorithm in mdp file.
> While running rerun i get following warnings........
> WARNING: Some frames do not contain velocities.
>          Ekin, 
> temperature and pressure are incorrect,
>          the virial will 
> be incorrect when constraints are present.
> Please can I Know if the energy values generated are they 
> incorrect........if so how can i recalculate correct energies as 
> i dont have velocities in my file to use  g_traj

If you're not trying to calculate the kinds of *kinetic* quantities described in the warning, then you don't care. Your first sentence sounds like you're after *static* quantities. If you do want kinetic quantities, then you're in trouble.


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