[gmx-users] dt

Alex alexanderwien2k at gmail.com
Fri Feb 1 16:52:42 CET 2019

Dear Gromacs user,
After minimizing and then equilibrating a system using NVT and NpT (both
Berendsen 1 ns and Parrinello-Rahman aroun 10 ns), the simulation would
continue fine even for 100 ns with dt of 0.001 and 0.0.0015, however it
crashes very soon (immediately I guess) if I use dt = 0.002 with the error
that some particles move further than a ... along Y direction.

Any probable reason and idea, please?

Thank you

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