[gmx-users] g_energy and mdrun output

[David van der Spoel]

On Fri, 2005-06-10 at 09:59 +0200, UCT Staff Member - Jackson wrote:
> Dear All
> At the end of a cg minimisation run I get the output:
> 
> Potential energy = -3.8554e+02
> Maximum force .....
> 
> However if I use g_energy to get the potential energy from the ener.edr
> file and then look at the energy.xvg file I get:
> 0.00000  -371.276
> 
> Is the first potential energy refering to the final energy and the
> energy.xvg the energy at time 0?
Yes, apparently the energy is not stored in the edr file during a
minimization. You'll have to use the one that's printed on the standard
output.
> 
> I am doing a series of minimizations on different conformations and want
> to store the final potential energy of each in one file.  Has anyone
> doine this before?
> 
> Thanks
> Graham
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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