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