[gmx-users] g_energy and mdrun output

[Anton Feenstra]

David van der Spoel wrote:

> 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.

If you need it automated, you can combine all (minimized) conformations 
into a trajectory, and 'rerun' that. With setting nstene = 1, you'll get 
all the energies in your .edr file for easy processing... ;-)


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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