GFN-FF reparameterization for lanthanides and extension to actinides #1097
Conversation
This file contains 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
marcelmbn
reviewed
Sep 12, 2024
src/gfnff/gfnff_ini.f90
Outdated
| ! check if neighbor is H | ||
| if (mol%at(inb).eq.1) then | ||
| ! remove hydrogen as neighbor if charge is gt threshold | ||
| if (topo%qa(inb).gt.-0.0282) then |
There was a problem hiding this comment.
Suggested change
| if (topo%qa(inb).gt.-0.0282) then | |
| if (topo%qa(inb).gt.-0.0282_wp) then |
There was a problem hiding this comment.
Shouldn't we put this number to the top and mark it as a parameter?
|
General comment: We should have tests that cover the new functionality and new parameters. |
|
Please fix the |
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Outdated suggestions cannot be applied.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.
This version enables GFN-FF calculations for systems including elements up to lawrencium (103).
The performance of the method has been improved for lanthanides.
Furthermore, the neighbor list can be manually adjusted via the detailed input file (this feature is not available with PBC).