[gmx-users] Temperature without trr

David van der Spoel spoel at xray.bmc.uu.se
Tue Jan 29 22:45:01 CET 2008

Alan Dodd wrote:
> Gromacs users,
> I want to look at the temperature difference between groups, to check whether temperature coupling is working ok (specifically if the lipid is at the same temperature as the water).
> Unfortunately, I've rather foolishly deleted all my trrs due to a lack of space, thinking xtc/edr would be all I needed.  While I can get the *system* temperature from g_energy, it doesn't take an index file, and g_traj needs velocities (which I don't have any more).  Anyone know of a way around this, short of continuing the simulations and taking the .trr from that?
> Alan.

If g_energy does only give you the system T it means you have not used 
T-coupling groups and hence your Temperatures will differ between lipid 
and water. Best way to know is to continue the simulation for  few 
hundred ps and don't delete the trr :(.
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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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