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update document for fix pimd/langevin

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Yifan Li
2023-02-25 20:34:10 -05:00
parent c950df2ede
commit f84765f29e
1 changed files with 15 additions and 2 deletions
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17
doc/src/fix_pimd.rst
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@ -17,16 +17,29 @@ Syntax
* ID, group-ID are documented in :doc:`fix <fix>` command
* style = *pimd/langevin* or *pimd/nvt* = style name of this fix command
* zero or more keyword/value pairs may be appended
* keyword = *method* or *fmass* or *sp* or *temp* or *nhc*
* keywords for style *pimd/nvt*
.. parsed-literal::
*keywords* = *method* or *fmass* or *sp* or *temp* or *nhc*
*method* value = *pimd* or *nmpimd* or *cmd*
*fmass* value = scaling factor on mass
*sp* value = scaling factor on Planck constant
*temp* value = temperature (temperarate units)
*nhc* value = Nc = number of chains in Nose-Hoover thermostat
* keywords for style *pimd/langevin*
.. parsed-literal::
*keywords* = *method* or *integrator* or *ensemble* or *fmass* or *fmmode* or *scale* or *lj* or *temp* or *thermostat* or *tau* or *press* or *barostat* or *taup* or *iso* or *aniso*
*method* value = *nmpimd*
*fmass* value = scaling factor on mass
*sp* value = scaling factor on Planck constant
*temp* value = target temperature (temperarate units)
*thermostat* values = PILE_L *seed*
*seed* = random number seed
*tau* value = thermostat damping parameter (time unit)
*press* value = target pressure (pressure units)
Examples
""""""""