Correcting mesh-based force calculations to conserve both energy and momentum in molecular dynamics simulations. (English) Zbl 1126.82014
Simplifying approximations are necessary to estimate forces in molecular dynamics, and here, in this short note, instead of using a uniform correction on all forces to conserve the linear momentum, one applies a mass-weighted correction, which can be thought of as constraining the center of mass, therefore conservative forces. The proof of this result works via introducing a corrected potential energy function.
Reviewer: Guy Jumarie (Montréal)
MSC:
| 82B80 | Numerical methods in equilibrium statistical mechanics (MSC2010) |
| 81V55 | Molecular physics |
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