[gmx-users] RE: ener.edr

Berk Hess gmx3 at hotmail.com
Fri Aug 13 17:56:08 CEST 2010

In version 4.0 g_energy -aver prints the sum up till time t.
You then have to subtract the value at the previous step and divide
by the number of steps between frames.

You can also download 4.5-beta, there g_energy -aver will
directly print the averages over the last -nstenergy steps,
also of edr files generated with 4.0.


> From: vvchaban at gmail.com
> Date: Fri, 13 Aug 2010 18:35:34 +0300
> To: gmx3 at hotmail.com; gmx-users at gromacs.org
> CC: 
> Subject: [gmx-users] RE: ener.edr
> Berk, if I need the average values between 0...N, N...2N, etc - what
> is the convenient way to get them automatically (in energy.xvg)?
> Thank you,
> Vitaly
> >To be more precise, it writes both the current values and >the sum over the steps
> >to let g_energy print exact averages.
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