From 7af9db0baec368c6ded191a0647a5bef1a33eb57 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 22 Apr 2008 14:54:46 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1769 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/compute_temp_deform.html | 16 +++++++++------- doc/compute_temp_deform.txt | 16 +++++++++------- 2 files changed, 18 insertions(+), 14 deletions(-) diff --git a/doc/compute_temp_deform.html b/doc/compute_temp_deform.html index 9e10e7d147..7875d01fb5 100644 --- a/doc/compute_temp_deform.html +++ b/doc/compute_temp_deform.html @@ -46,13 +46,15 @@ velocity which is used to compute the temperature.

IMPORTANT NOTE: Fix deform has an option for remapping either atom coordinates or velocities to the changing -simulation box. To use this compute, fix deform should NOT remap atom -positions, but rather should let atoms respond to the changing box by -adjusting their own velocities (or let fix deform remap the atom -velocities). If fix deform does remap atom positions, their velocity -is not changed, and thus they do not have the streaming velocity -assumed by this compute. LAMMPS will warn you if the fix deform -setting is not consistent with this compute. +simulation box. When using this compute in conjunction with a +deforming box, fix deform should NOT remap atom positions, but rather +should let atoms respond to the changing box by adjusting their own +velocities (or let fix deform remap the atom +velocities, see it's remap option). If fix deform does remap atom +positions, then they appear to move with the box but their velocity is +not changed, and thus they do NOT have the streaming velocity assumed +by this compute. LAMMPS will warn you if fix deform is defined and +its remap setting is not consistent with this compute.

The temperature is calculated by the formula KE = dim/2 N k T, where KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2), diff --git a/doc/compute_temp_deform.txt b/doc/compute_temp_deform.txt index d0ddc343df..c78b48cfc1 100644 --- a/doc/compute_temp_deform.txt +++ b/doc/compute_temp_deform.txt @@ -43,13 +43,15 @@ velocity which is used to compute the temperature. IMPORTANT NOTE: "Fix deform"_fix_deform.html has an option for remapping either atom coordinates or velocities to the changing -simulation box. To use this compute, fix deform should NOT remap atom -positions, but rather should let atoms respond to the changing box by -adjusting their own velocities (or let fix deform remap the atom -velocities). If fix deform does remap atom positions, their velocity -is not changed, and thus they do not have the streaming velocity -assumed by this compute. LAMMPS will warn you if the fix deform -setting is not consistent with this compute. +simulation box. When using this compute in conjunction with a +deforming box, fix deform should NOT remap atom positions, but rather +should let atoms respond to the changing box by adjusting their own +velocities (or let "fix deform"_fix_deform.html remap the atom +velocities, see it's remap option). If fix deform does remap atom +positions, then they appear to move with the box but their velocity is +not changed, and thus they do NOT have the streaming velocity assumed +by this compute. LAMMPS will warn you if fix deform is defined and +its remap setting is not consistent with this compute. The temperature is calculated by the formula KE = dim/2 N k T, where KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),