Martyna-Tuckerman-Tobias-Klein barostat: Difference between revisions
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:<math>\dot{\overline{\mathbf {h}}} = \frac{\overline{\mathbf {p}}_g {\overline{\mathbf {h}}} }{W_g}</math> | :<math>\dot{\overline{\mathbf {h}}} = \frac{\overline{\mathbf {p}}_g {\overline{\mathbf {h}}} }{W_g}</math> | ||
:<math> \dot{\overline{\mathbf {p}}}_g = V \left({\overline{\mathbf {p}}}_{\mathrm {int}} - {\overline{\mathbf {I}}} P_{\mathrm {ext}} \right) + \left[ \frac{1}{N_f} \sum_{i=1}^N \frac{{\mathbf {p}}_i^2 }{m_i} \right] {\overline{\mathbf {I}}} - \frac{p_{\xi}}{Q}{\overline{\mathbf {p}}}_g</math> | |||
==References== | ==References== | ||
<references/> | <references/> | ||
[[category: molecular dynamics]] | [[category: molecular dynamics]] | ||
Revision as of 18:40, 31 January 2014
Martyna-Tuckerman-Tobias-Klein barostat [1] [2] has the following equations of motion (Eq.13):
- Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle {\dot {\overline {\mathbf {p} }}}_{g}=V\left({\overline {\mathbf {p} }}_{\mathrm {int} }-{\overline {\mathbf {I} }}P_{\mathrm {ext} }\right)+\left[{\frac {1}{N_{f}}}\sum _{i=1}^{N}{\frac {{\mathbf {p} }_{i}^{2}}{m_{i}}}\right]{\overline {\mathbf {I} }}-{\frac {p_{\xi }}{Q}}{\overline {\mathbf {p} }}_{g}}
References
- ↑ Glenn J. Martyna, Douglas J. Tobias, and Michael L. Klein "Constant pressure molecular dynamics algorithms", Journal of Chemical Physics 101 pp. 4177-4189 (1994)
- ↑ G. J. Martyna, M. E. Tuckerman, D. J. Tobias and M. L. Klein "Explicit reversible integrators for extended systems dynamics", Molecular Physics 87 pp. 1117-1157 (1996)