[gmx-users] convergence monitor

Marc Baaden baaden at smplinux.de
Tue Apr 12 07:36:51 CEST 2005

>>> "Samuel Flores" said:
 >> Howdy all,
 >> I am wondering if gromacs will display energies as a function of time. [..]

You can use g_energy for this. Unless you mean "on the fly", while the 
simulation is running, in that case you can get some information from the
log file written by mdrun.

 >> I am trying to monitor this number to figure out the relaxation time of my
 >> system.I call this a convergence monitor but perhaps others call it a time
 >> series of energy.  

You may want to check [1] concerning convergence evaluation. Energies are
really just the top of the iceberg and only provide a very crude check.


[1] Faraldo-Gómez et al. "Conformational sampling and dynamics of membrane
    proteins from 10-nanosecond computer simulations.", Proteins, 57, 2004,

 >> Any help with this would be much appreciated.
 >> Sam
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Marc Baaden

 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden at smplinux.de      -      http://www.baaden.ibpc.fr
 FAX: +33 15841 5026  -  Tel: +33 15841 5176  ou  +33 609 843217

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