[gmx-users] convergence monitor
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  concerning convergence evaluation. Energies are
really just the top of the iceberg and only provide a very crude check.
 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.
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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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