[gmx-users] Jump in temperature each time a new simulation is started.

Dan Sponseller gromacs at danpeg.com
Wed Dec 31 21:05:51 CET 2014


Every time I start a new simulation from a conformation that has been well equilibrated, there is a jump in the temperature. For example, starting from a .gro file with velocities that was a well equilibrated system at 400K has initial temperature about 440K.

I am not generating new velocities for the new simulation. This happens all the time. It is always about a 10% increase in the temperature.

Has anyone else experienced this? Does anyone know what might be happening?

Thank you for any insights.

Daniel Sponseller
PhD Candidate
George Mason University

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