DOI: 10.1039/d3cp03515h ISSN:
Energy-conserving molecular dynamics is not energy conserving
Lina Zhang, Yi-Fan Hou, Fuchun Ge, Pavlo O. Dral- Physical and Theoretical Chemistry
- General Physics and Astronomy
Molecular dynamics is often simulation-energy conserving but the quality of calculations is still unsatisfactory. It is more conducive to focus on evaluating and improving the theoretical best estimate of total-energy time evolution.