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A Stochastic Algorithm for the Isobaric-Isothermal Ensemble with Ewald Summations for all Long Range Forces
We present an algorithm, COMPEL, (COnstant Molecular Pressure with Ewald sum for Long range forces) to conduct simulations in the NPT ensemble. The algorithm combines novel features recently proposed in the literature to obtain a highly efficient and accurate numerical integrator. COMPEL exploits th...
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| Vydáno v: | J Chem Theory Comput |
|---|---|
| Hlavní autoři: | , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2015
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4890727/ https://ncbi.nlm.nih.gov/pubmed/26616351 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00648 |
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