From 83fc0f16f500a249fe50e79a70bc2c728b65baba Mon Sep 17 00:00:00 2001 From: yotam Date: Thu, 26 Jan 2023 17:10:45 +0200 Subject: [PATCH] rephrasings for output information --- doc/src/fix_pimd.rst | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_pimd.rst b/doc/src/fix_pimd.rst index de85504391..5d8c740a27 100644 --- a/doc/src/fix_pimd.rst +++ b/doc/src/fix_pimd.rst @@ -165,11 +165,11 @@ This fix computes a global 3-vector, which can be accessed by various :doc:`output commands `. 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) `. + (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) `. -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 ` command. This fix is not invoked during :doc:`energy minimization `. @@ -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).