where :math:`\alpha`, :math:`\beta`, and :math:`\gamma` are the GB\ :sup:`OBC`\ II parameters :math:`\alpha` = 1, :math:`\beta` = 0.8, and :math:`\gamma` =
where :math:`\alpha`, :math:`\beta`, and :math:`\gamma` are the GB\ :sup:`OBC`\ II parameters :math:`\alpha` = 1, :math:`\beta` = 0.8, and :math:`\gamma` =
...
@@ -622,7 +622,7 @@ weight function
...
@@ -622,7 +622,7 @@ weight function
where :math:`\Delta E` is the change in potential energy resulting from the step,
where :math:`\Delta E` is the change in potential energy resulting from the step,
\ *P* is the system pressure, *N* is the number of molecules in the
\ *P* is the pressure being applied to the system, *N* is the number of molecules in the
system, :math:`k_B` is Boltzmann’s constant, and *T* is the system
system, :math:`k_B` is Boltzmann’s constant, and *T* is the system
temperature. In particular, if :math:`\Delta W\le 0` the step is always accepted.
temperature. In particular, if :math:`\Delta W\le 0` the step is always accepted.
If :math:`\Delta W > 0`\ , the step is accepted with probability
If :math:`\Delta W > 0`\ , the step is accepted with probability