tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

updates and corrections for docs

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-12-25 06:54:53 -05:00
parent a4f8cb9a92
commit bbfc7381fb
1 changed files with 13 additions and 14 deletions
Download Patch File Download Diff File Expand all files Collapse all files

27
doc/src/angle_write.rst
View File

@ -28,10 +28,10 @@ Description
Write energy and force values to a file as a function of angle for the
currently defined angle potential. Force in this context means the
angle force, not the force on individual atoms. This is useful for
plotting the potential function or otherwise debugging its values. The
resulting file can also be used as input for use with :doc:`angle style
table <angle_table>`.
force with respect to the angle, not the force on individual atoms.
This is useful for plotting the potential function or otherwise
debugging its values. The resulting file can also be used as input for
use with :doc:`angle style table <angle_table>`.
If the file already exists, the table of values is appended to the end
of the file to allow multiple tables of energy and force to be included
@ -69,7 +69,7 @@ separate, internally created, new LAMMPS instance with a dummy system of
transferring the angle style and coefficients and arranging the 3 atoms
into the corresponding geometries. The angle force is then determined
from the potential energies through numerical differentiation. As a
consequence or this approach, not all angle styles are compatible. The
consequence of this approach, not all angle styles are compatible. The
following conditions must be met:
- The angle style must be able to write its coefficients to a data file.
@ -77,20 +77,19 @@ following conditions must be met:
:doc:`angle style table <angle_table>`.
- The potential function must not have any terms that depend on geometry
properties other than the angle. This condition excludes for example
all angle types for :doc:`angle style charmm <angle_charmm>` that have
non-zero Urey-Bradley terms. Please note that the *write_angle*
command has no way of checking for this condition, so the resulting tables
may be bogus. It is strongly recommended to make careful tests for any
created tables.
- There must not be multiple angle interactions defined for the same
triple of atoms. This applies for example to :doc:`angle_style class2
<angle_class2>`.
:doc:`angle style class2 <angle_class2>` all angle types for
:doc:`angle style charmm <angle_charmm>` that have non-zero
Urey-Bradley terms. Please note that the *write_angle* command has no
way of checking for this condition, so the resulting tables may be
bogus if the requirement is not met. It is thus recommended to make
careful tests for any created tables.
Related commands
""""""""""""""""
:doc:`angle_style table <angle_table>`, :doc:`bond_write <bond_write>`,
:doc:`angle_style <angle_style>`, :doc:`angle_coeff <angle_coeff>`
:doc:`dihedral_write <dihedral_write>`, :doc:`angle_style <angle_style>`,
:doc:`angle_coeff <angle_coeff>`
Default
"""""""