Add Gay-Berne interaction with tunable radial width#5396
Draft
abhispace27 wants to merge 1 commit into
Draft
Conversation
8430bf2 to
bad5a23
Compare
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Fixes #
Description of changes:
This pull request adds a modified Gay-Berne non-bonded interaction with an
independently tunable radial width.
In the original Gay-Berne interaction,
sigcontrols both theorientation-dependent position of the potential minimum and the radial width
of the Lennard-Jones-like well. The new
gay_berne_widthinteraction introducesan additional parameter,
wid, so that:sigretains control of the orientation-dependent minimum position;widcontrols the radial width and local stiffness of the well.The modified radial coordinate is
[
x_w = 2^{1/6} + \frac{r-r_{\min}}{\mathrm{wid}},
]
with
[
r_{\min} = s + \left(2^{1/6}-1\right)\mathrm{sig},
]
where (s) is the orientation-dependent Gay-Berne contact distance.
Setting
wid = sigrecovers the radial form of the existing ESPResSoGay-Berne interaction.
The implementation includes:
system.non_bonded_inter[type1, type2].gay_berne_width;GAY_BERNE_WIDTH, which impliesROTATION.The code builds successfully locally with
GAY_BERNE_WIDTHenabled.