Martyna-Tuckerman-Tobias-Klein barostat
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)