Martyna-Tuckerman-Tobias-Klein barostat
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Martyna-Tuckerman-Tobias-Klein barostat [1] [2] has the following equations of motion (Eq.13):
- 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{\mathbf {r}}_i = \frac{{\mathbf {p}}_i}{m_i} + \frac{\overline{\mathbf {p}}_g}{W_g} {\mathbf {r}}_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{\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}
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)