Martyna-Tuckerman-Tobias-Klein barostat: Difference between revisions
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:<math> \dot{\mathbf {p}}_i = {\mathbf {F}}_i - \frac{\overline{\mathbf {p}}_g}{W_g} {\mathbf {p}}_i - \left(\frac{1}{N_f}\right) \frac{\mathrm{Tr}[ \overline{\mathbf {p}}_g ]}{W_g} - \frac{p_{\xi}}{Q} {\mathbf {p}}_i</math> | :<math> \dot{\mathbf {p}}_i = {\mathbf {F}}_i - \frac{\overline{\mathbf {p}}_g}{W_g} {\mathbf {p}}_i - \left(\frac{1}{N_f}\right) \frac{\mathrm{Tr}[ \overline{\mathbf {p}}_g ]}{W_g} - \frac{p_{\xi}}{Q} {\mathbf {p}}_i</math> | ||
:<math>\dot{\overline{\mathbf {h}}} = \frac{\overline{\mathbf {p}}_g {\overline{\mathbf {h}}} }{W_g}</math> | |||
==References== | ==References== | ||
<references/> | <references/> | ||
[[category: molecular dynamics]] | [[category: molecular dynamics]] | ||
Revision as of 17:31, 31 January 2014
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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 {\mathbf {p} }}_{i}={\mathbf {F} }_{i}-{\frac {{\overline {\mathbf {p} }}_{g}}{W_{g}}}{\mathbf {p} }_{i}-\left({\frac {1}{N_{f}}}\right){\frac {\mathrm {Tr} [{\overline {\mathbf {p} }}_{g}]}{W_{g}}}-{\frac {p_{\xi }}{Q}}{\mathbf {p} }_{i}}
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \dot{\overline{\mathbf {h}}} = \frac{\overline{\mathbf {p}}_g {\overline{\mathbf {h}}} }{W_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)