[gmx-users] Printing thermo data

Justin Lemkul jalemkul at vt.edu
Sat Dec 15 19:42:52 CET 2012

On 12/15/12 10:58 AM, John Doe wrote:
> Hello All,
> I was wondering if it's possible to print to a file different thermo data, such as force on atoms, pressure, bond energies, ect?

Energy terms are stored in the .edr file and forces on atoms are stored in the 
.trr file provided you set nstfout > 0 in the .mdp file.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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