[gmx-users] Re : long-term drift and crash

Mark Abraham Mark.Abraham at anu.edu.au
Sat Aug 18 04:34:02 CEST 2007

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.


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