From f6523851b590019e67b39e812fdb6620ce49682e Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Wed, 20 Apr 2022 08:58:53 -0600 Subject: [PATCH 1/3] Explcitly state that fix nve uses velocity-Verlet integrator --- doc/src/fix_nve.rst | 8 ++++++-- doc/src/run_style.rst | 3 ++- 2 files changed, 8 insertions(+), 3 deletions(-) diff --git a/doc/src/fix_nve.rst b/doc/src/fix_nve.rst index da2184c99f..09eea1299d 100644 --- a/doc/src/fix_nve.rst +++ b/doc/src/fix_nve.rst @@ -35,9 +35,13 @@ consistent with the microcanonical ensemble (NVE) provided there are (full) periodic boundary conditions and no other "manipulations" of the system (e.g. fixes that modify forces or velocities). +By default, this fix invokes the velocity form of the +Störmer-Verlet time integration algorithm (velocity-Verlet). Other schemes +can be invoked using the :doc:`run_style ` command. + ---------- -.. include:: accel_styles.rst +.. Include:: accel_styles.rst ---------- @@ -57,7 +61,7 @@ Restrictions Related commands """""""""""""""" -:doc:`fix nvt `, :doc:`fix npt ` +:doc:`fix nvt `, :doc:`fix npt `, :doc:`run_style ` Default """"""" diff --git a/doc/src/run_style.rst b/doc/src/run_style.rst index fd63c82b90..8becbec671 100644 --- a/doc/src/run_style.rst +++ b/doc/src/run_style.rst @@ -67,7 +67,8 @@ Description Choose the style of time integrator used for molecular dynamics simulations performed by LAMMPS. -The *verlet* style is a standard velocity-Verlet integrator. +The *verlet* style is the velocity form of the +Störmer-Verlet time integration algorithm (velocity-Verlet) ---------- From 6dcafd693fa56985e161d5af448f05c308864fc6 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Thu, 21 Apr 2022 10:13:05 -0600 Subject: [PATCH 2/3] Update fix_nve.rst --- doc/src/fix_nve.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/src/fix_nve.rst b/doc/src/fix_nve.rst index 09eea1299d..a0e186df29 100644 --- a/doc/src/fix_nve.rst +++ b/doc/src/fix_nve.rst @@ -35,9 +35,9 @@ consistent with the microcanonical ensemble (NVE) provided there are (full) periodic boundary conditions and no other "manipulations" of the system (e.g. fixes that modify forces or velocities). -By default, this fix invokes the velocity form of the -Störmer-Verlet time integration algorithm (velocity-Verlet). Other schemes -can be invoked using the :doc:`run_style ` command. +This fix invokes the velocity form of the +Störmer-Verlet time integration algorithm (velocity-Verlet). Other +time integration options can be invoked using the :doc:`run_style ` command. ---------- From 1319cb2cf5b12d36b7e2f599dda5d26d7f3f89e9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Apr 2022 22:08:13 -0400 Subject: [PATCH 3/3] fix typo --- doc/src/fix_nve.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/fix_nve.rst b/doc/src/fix_nve.rst index a0e186df29..457ee62133 100644 --- a/doc/src/fix_nve.rst +++ b/doc/src/fix_nve.rst @@ -41,7 +41,7 @@ time integration options can be invoked using the :doc:`run_style ` c ---------- -.. Include:: accel_styles.rst +.. include:: accel_styles.rst ----------