Advanced molecular dynamics techniques
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چکیده
Thermostats As we have presented it so far, molecular dynamics is performed in the microcanonical ensemble of constant NVE variables (and technically also: total momentum P). We found that we could estimate the temperature using thermodynamic averages. It is often desirable, however, to specify the temperature a priori and perform a simulation in the canonical ensemble. There are several approaches to doing this. We must consider whether the methods
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