[gmx-users] NVE discussion again
fuwei at adrik.bchs.uh.edu
Thu Jul 22 22:36:10 CEST 2004
Hi, Xavier, David and Erik,
Some times ago we disscussed why people choose NVE ensemble. Now I am reading one of their papers (the paper is in press), and they describe the advantage of NVE as follows:
"Energy conservation is naturally satisfied for NVE when the classical equations of motion are used. there is no need to couple the microscopic system to macroscopic thermodynamic properties such as pressure and temperature on a step-to-step basis. As a result, the implementation is computationally efficient. An efficient computational approach implies fewer numrical operations, reducing the drift (from round-off errors) in the conserved proterty, thereby maximizing the integrity of the simulation. In addition, attempting to control the properties of macroscopic ariables, such as T and P, for distinctly microscopic systems is fundamentally flawed, and difficult to achieve."
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