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rephrasings for output information

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yotam
2023-01-26 17:10:45 +02:00
parent 15316f8e5e
commit 83fc0f16f5
1 changed files with 6 additions and 6 deletions
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doc/src/fix_pimd.rst
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@ -165,11 +165,11 @@ This fix computes a global 3-vector, which can be
accessed by various :doc:`output commands <Howto_output>`.
The three quantities in the global vector are
(1) the total potential energy from the springs connecting every quasi-bead to its neighbors,
(2) the current temperature of the classical system,
(3) the current value of the virial estimator for the kinetic energy of the quantum system :ref:`(HBB) <HBB>`.
(1) the total spring energy of the quasi-beads,
(2) the current temperature of the classical system of ring polymers,
(3) the current value of the virial estimator for the kinetic energy of the quantum system :ref:`(Herman) <Herman>`.
The vector values calculated by this fix are "intensive", except for the spring energy, which is "extensive".
The vector values calculated by this fix are "extensive", except for the temperature, which is "intensive".
No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during :doc:`energy minimization <minimize>`.
@ -230,7 +230,7 @@ Path Integrals, McGraw-Hill, New York (1965).
**(Calhoun)** A. Calhoun, M. Pavese, G. Voth, Chem Phys Letters, 262,
415 (1996).
.. _HBB:
.. _Herman:
**(HBB)** M. F. Herman, E. J. Bruskin, B. J. Berne, J Chem Phys, 76, 5150 (1982).
**(Herman)** M. F. Herman, E. J. Bruskin, B. J. Berne, J Chem Phys, 76, 5150 (1982).