[gmx-users] Temperature without trr
anoddlad at yahoo.com
Tue Jan 29 22:42:36 CET 2008
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?
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