[gmx-users] g_energy averages don't match xmgrace values

[Berk Hess]

>From: Andre Farias de Moura <andre at qt.dq.ufscar.br>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: RE: [gmx-users] g_energy averages don't match xmgrace values
>Date: Mon, 2 Aug 2004 17:03:37 +0000 (GMT)
>
>
>dear berk,
>
>I have just done what you suggested me, I have calculated
>surface pressure over each individual edr file as well as
>over the concatenated one. the results are summarized below:
>
>(1) using g_energy (average and rmsd):
>
>out01.edr: -578.658    4280.23
>out02.edr:  206.244    4163.27
>out03.edr:  201.476    4253.36
>out04.edr: -145.052    4249.69
>out05.edr:  194.143     4129.2
>
>the average over these five subaverages is -24.369, which
>is quite larger compared to the concatenated file result,
>-8.12021 bar nm

Although small compared to the RMSD of over 4000 bar/nm.

I have found a bug in eneconv, which did not take into
account that runs can now start at step number larger than 0,
when tpbconv is used to continue runs. This could result
in small errors in the average energy and large errors in
the RMSD (which was already mentioned to be inaccurate
in the eneconv help).

Berk.

_________________________________________________________________
MSN Search, for accurate results! http://search.msn.nl