[gmx-users] g_energy questions
jalemkul at vt.edu
Wed Jul 23 13:30:52 CEST 2014
On 7/23/14, 12:31 AM, Andy Chao wrote:
> Dear GROMACS Users:
> I would like to use the command g_energy to calculate the total free energy
> of an electrolyte. I use the following command:
You won't get a free energy of anything from the terms in the .edr file.
> g_energy -f NPT.edr -s NPT.tpr -b 0 -e 1000 -o energy.xvg
> GROMACS4.6.5 printed out the following:
> Select the terms you want from the following list by selecting either (part
> of) the name or the number or a combination. Enter your selection with an
> empty line or a zero.
> 1. Bond 2. angle 3. proper-Dih 4 LJ-14......
> My question is
> A. what is the definition of each selection? Which selection should I
> choose to calculate the potential energy, kinetic energy, and the total
The names are explicit. Total, kinetic, and potential energy are labeled as such.
> B. How can I change the time axis to calculate the energy beyond 200psec?
> What parameter must be chagned in the g_energy command?
The available frames are dependent solely upon how long your simulation is and
how often you saved frames. You can't create frames out of nothing, but if
you're using -b and -e to parse frames, perhaps you shouldn't be, though -e 1000
implies the .edr file contains at least 1000 ps worth of data, so stopping at
200 ps means your simulation was only 200 ps long and -e is irrelevant.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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