From 150d7df7ba6dc036f9189f621ec98a916cf233eb Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 3 Jun 2016 17:08:25 -0400 Subject: [PATCH 1/2] Removed unnecessary files from theme --- .../_themes/lammps_theme/static/css/badge_only.css.map | 7 ------- .../_themes/lammps_theme/static/css/theme.css.map | 7 ------- 2 files changed, 14 deletions(-) delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css.map delete mode 100644 doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css.map diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css.map b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css.map deleted file mode 100644 index aeb56ddb04b..00000000000 --- a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/badge_only.css.map +++ /dev/null @@ -1,7 +0,0 @@ -{ -"version": 3, -"mappings": 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-"names": [], -"file": "theme.css" -} From dfda0bc667867b777707c7ce413f4ce34983bdbf Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 3 Jun 2016 17:34:23 -0400 Subject: [PATCH 2/2] Fix tutorial_drude.txt --- doc/src/tutorial_drude.txt | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/doc/src/tutorial_drude.txt b/doc/src/tutorial_drude.txt index 987f580aa2e..3ab8afcae32 100644 --- a/doc/src/tutorial_drude.txt +++ b/doc/src/tutorial_drude.txt @@ -5,6 +5,14 @@ MathJax.Hub.Config({ TeX: { equationNumbers: {autoNumber: "AMS"} } }); +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + Tutorial for Thermalized Drude oscillators in LAMMPS :h3 This tutorial explains how to use Drude oscillators in LAMMPS to @@ -52,14 +60,14 @@ constant \(k_D\) = 4184 kJ/(mol Ang \(\{\}^2\)) - for all types of \ core-Drude bond, a global mass \(m_D\) = 0.4 g/mol (or u) for all types \ of Drude particles, and to calculate the Drude charges for individual \ atom types from the atom polarizabilities using equation (1). This \ -choice is followed in the polarizable CHARMM force field. :olb,l +choice is followed in the polarizable CHARMM force field. :ulb,l Alternately "Schroeder and Steinhauser"_#Schroeder suggest adopting a global \ charge \(q_D\) = -1.0e and a global mass \(m_D\) = 0.1 g/mol (or u) \ for all Drude particles, and to calculate the force constant for each \ type of core-Drude bond from equation (1). The timesteps used by these \ authors are between 0.5 and 2 fs, with the degrees of freedom of the \ Drude oscillators kept cold at 1 K. :l -In both these force fields hydrogen atoms are treated as non-polarizable. :ole,l +In both these force fields hydrogen atoms are treated as non-polarizable. :ule,l The motion of of the Drude particles can be calculated by minimizing