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 :(.
____________________________________________________________________________________
Looking for last minute shopping deals?
Find them fast with Yahoo! Search. http://tools.search.yahoo.com/newsearch/category.php?category=shopping
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
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.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
