[gmx-users] Printing thermo data

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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