[gmx-users] dt

Dallas Warren dallas.warren at monash.edu
Sun Feb 3 23:33:41 CET 2019

Look at the atoms/particles which mdrun provides in the output.  Those are
the ones which have a large force on them, and subsequently move a large
distance during the longer timestep.

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a

On Sat, 2 Feb 2019 at 02:52, Alex <alexanderwien2k at gmail.com> wrote:

> 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
> Alex
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