Derms: Difference between revisions
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= derms = | |||
Synopsis: derms = ''real'' | Synopsis: derms = ''real'' | ||
Revision as of 19:12, 28 January 2009
derms
Synopsis: derms = real
Real function that returns the RMS total energy change per timestep, averaged over all timesteps of the most recently executed md command. The total energy is given by the sum of the potential energy (target function) and the kinetic energy. The change of the total energy from one timestep to the next is calculated before velocity scaling is applied for controling the temperature.