[gmx-users] monitoring position restraint energy

[David van der Spoel]

On Thu, 15 Nov 2001, David L. Bostick wrote:

>
>Hello everyone,
>
>Is there a utility to extract position restraint energy data for a
>trajectory?  
You mean you want to compute position restraint energy for a simulation
you ran without posres? In that case you can rerun mdrun
(mdrun -rerun old.trr)
mdrun then recomputes all the energies. If you are only interested in
posres you can use real short cut-offs (no PME etc.)

If you did run with posres, g_energy will extract it from the enrgy file

>THank you to whomever responds,
>David
>
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Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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