[gmx-users] g_energy and mdrun output
UCT Staff Member - Jackson
Jackson at SCIENCE.uct.ac.za
Fri Jun 10 09:59:50 CEST 2005
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:
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?
Professor Graham E. Jackson
Department of Chemistry
University of Cape Town
Tel: (021) 6502531
Fax: (021) 6897499
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