[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?
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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