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

small clean up

Browse Source
This commit is contained in:
Thomas Swinburne
2023-01-16 14:21:31 +01:00
parent 07da78dfe8
commit a8d0f94a5a
1 changed files with 6 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

11
doc/src/fix_neb.rst
View File

@ -128,9 +128,10 @@ climbing, then equally spaced either side of the climbing image whilst
climbing.
With a value of *equal* the spring force is computed as for *ideal*
before the climbing stage, then during the climbing stage is modified
to promote equidistant absolute differnces in energy, rather than
distance, each side of the climbing image:
when the climbing replica is off, promoting equidistance. When the climbing
replica is on, the spring force is computed to promote equidistant
absolute differences in energy, rather than distance, each side of
the climbing image:
.. math::
@ -147,8 +148,8 @@ replicas up to the climbing image or from the climbing image
to the final image, for images before or after the climbing
image respectively. :math:`ED_{ideal}` is the corresponding
cumulative sum of average absolute energy differences in
each case, just as for *ideal*. This form of nudging is
to aid schemes which integrate forces along, or near to,
each case, in close analogy to *ideal*. This form of nudging
is to aid schemes which integrate forces along, or near to,
NEB pathways such as :doc:`fix_pafi <fix_pafi>`.
----------