Weeks-Chandler-Anderson Potential #2292
Conversation
Codecov Report
@@ Coverage Diff @@
## python #2292 +/- ##
=======================================
- Coverage 71% 71% -1%
=======================================
Files 380 377 -3
Lines 18938 18798 -140
=======================================
- Hits 13588 13477 -111
+ Misses 5350 5321 -29
Continue to review full report at Codecov.
|
|
|
|
In the context of interactions i think WCA is a well known abbreviation whereas I would say LJ is not too common. In papers we always talk about WCA interaction but would not write LJ interaction. Thus, I think it's fine as it is. |
doc/sphinx/inter_non-bonded.rst
Outdated
| @@ -216,6 +216,40 @@ interaction, while :math:`\delta` varies how smoothly the potential goes to zero | |||
| alchemical transformations, where a group of atoms can be slowly turned | |||
| on/off during a simulation. | |||
|
|
|||
| .. _Weeks-Chandler-Anderson interaction: | |||
|
|
|||
| Weeks-Chandler-Anderson interaction | |||
| \label{eq:wca} | ||
| V_\mathrm{WCA}(r) = | ||
| \begin{cases} | ||
| 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} |
There was a problem hiding this comment.
It may be handy to allow an offset similar to the offset in the Lennard-Jones interaction.
There was a problem hiding this comment.
My point was to rather keep it simple, as there is already a Lennard-Jones that has all the bells and whistles.
There was a problem hiding this comment.
It's open for extension, so I'm okay
Fixes me typing
2**(1./6.)a lot. Is also a little bit faster thanLENNARD_JONES.Description of changes:
PR Checklist