Xavier, > My conclusion so far is that trr file must be used for rerun (we learn > every day, isn't it fabulous !) > and I do not see the bug you pointed out but probably due to the system > I run !!
Well, that sounds like good news. I am not surprised that the reduced precision trajectories give you big energy differences with -rerun. LJ and bonded energies are very sensitive to the distances between atoms. It's possible the reason you didn't see the bug with 3.2 was that your box size is the same for both of your tpr files and your original trajectory, in which case this would cause no problems (the bug was that mdrun failed to update the box sizes from the trajectory rather than the tpr file, but if the box sizes are the same this would make no difference). David > > If you have more comment please ... > Best wishes > XAvier > > -- > ---------------------------------- > Xavier Periole - Ph.D. > > Dept. of Biophysical Chemistry / MD Group Univ. of Groningen > Nijenborgh 4 > 9747 AG Groningen > The Netherlands > > Tel: +31-503634329 > Fax: +31-503634398 > email: [EMAIL PROTECTED] > web-page: http://md.chem.rug.nl/~periole > ---------------------------------- > > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > 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 > > > _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
