INFLUENCE OF STEP ERRORS (TRUNCATION ERRORS) ON RESULTS OF MOLECULAR DYNAMICS SIMULATIONS
Step errors (local errors, called also truncation errors) of the algorithms used in molecular dynamics simulations may result in non physical correlations between particle velocities, as well as in errors of thermodynamic properties of simulated systems (energy, pressure). The simulations of the Le...
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| Format: | Article |
| Language: | English |
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Gdańsk University of Technology
2002-07-01
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| Series: | TASK Quarterly |
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| Online Access: | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2243 |