BON Michael wrote:
The same bugs occurs during the NPT equilibration stage that I did after the
energy minimization (with l-bgfs, till convergence), the average pressure being
now -0.5 bar (over the 200 ps the simulation ran before it crashed).
Still the same things : everything I plot with g_energy is normal, the msd plot
oscillates more and more, I see nothing special on the last configuration just
before the crash).
Actually that link suggests some NVT to fix temperatures and NPT to fix
box size. It sounds like your system is fragile and you should be doing
both of these... or at least telling us that you're doing both of these.
Mark
_______________________________________________
gmx-users mailing list [email protected]
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
