[gmx-users] g_energy and mdrun output

[UCT Staff Member - Jackson]

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?

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
-- 
Professor Graham E. Jackson
Department of Chemistry
University of Cape Town

Tel: (021) 6502531
Fax: (021) 6897499