Difference between revisions of "Martyna-Tuckerman-Tobias-Klein barostat"

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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>
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:<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):

 \dot{\mathbf {r}}_i = \frac{{\mathbf {p}}_i}{m_i} + \frac{\overline{\mathbf {p}}_g}{W_g} {\mathbf {r}}_i
 \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
\dot{\overline{\mathbf {h}}} =  \frac{\overline{\mathbf {p}}_g {\overline{\mathbf {h}}} }{W_g}

References