ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1769 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2008-04-22 14:54:46 +00:00
parent 2966085b0c
commit 7af9db0bae
2 changed files with 18 additions and 14 deletions
Download Patch File Download Diff File Expand all files Collapse all files

16
doc/compute_temp_deform.html
View File

@ -46,13 +46,15 @@ velocity which is used to compute the temperature.
</P>
<P>IMPORTANT NOTE: <A HREF = "fix_deform.html">Fix deform</A> 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 <A HREF = "fix_deform.html">fix deform</A> 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.
</P>
<P>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),

16
doc/compute_temp_deform.txt
View File

@ -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),