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Article ID: 13 - Last Modified: June 6, 2011

My Desmond simulation crashed with the following error message. How do I avoid this?

INCREMENT_POSITION((p[n])->y=0.421262,( _vm3*_vx + _vm4*_vy + _vm5*_vz )=-3.71935) produced an out-of-range result; the simulation likely is either unstable, producing NaNs or has too large an interval between migrations

This error commonly means that the system has not been properly relaxed into the solvent bath. If you are performing a Molecular Dynamics simulation, make sure to select 'Relax model system before simulation' from Applications → Desmond → Molecular Dynamics.

Another common cause of this error is a time step that is overly aggressive. Try reducing the time step, or reducing the force constant on any harmonic restraints you may have placed on the atoms.

Keywords: relaxation, restraints, time step, crash, Desmond

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