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Low-mass molecular dynamics simulation for configurational sampling enhancement: More evidence and theoretical explanation
It has been reported recently that classical, isothermal–isobaric molecular dynamics (NTP MD) simulations at a time step of 1.00 fs of the standard-mass time (Δt=1.00 fs(smt)) and a temperature of ≤340 K using uniformly reduced atomic masses by tenfold offers better configurational sampling than sta...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier
2015
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5668912/ https://www.ncbi.nlm.nih.gov/pubmed/29124195 http://dx.doi.org/10.1016/j.bbrep.2015.08.023 |