Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

FIX-2.9 Now the forces from LWALLS should be correct #1111

Merged
merged 2 commits into from
Oct 9, 2024

Conversation

Iximiel
Copy link
Member

@Iximiel Iximiel commented Sep 16, 2024

Description

This is about #1091, now if a lower wall is asked with an odd exponent, it should give the correct force, and I think also the energy because ene += k * power; now will contribute with a positive and repulsive term in any case.

I think we need some more tests to check this.

Target release

I would like my code to appear in release v2.9

Type of contribution
  • changes to code or doc authored by PLUMED developers, or additions of code in the core or within the default modules
  • changes to a module not authored by you
  • new module contribution or edit of a module authored by you
Copyright
  • I agree to transfer the copyright of the code I have written to the PLUMED developers or to the author of the code I am modifying.
  • the module I added or modified contains a COPYRIGHT file with the correct license information. Code should be released under an open source license. I also used the command cd src && ./header.sh mymodulename in order to make sure the headers of the module are correct.
Tests
  • I added a new regtest or modified an existing regtest to validate my changes.
  • I verified that all regtests are passed successfully on GitHub Actions.

@carlocamilloni
Copy link
Member

shouldn't we back port it as back as possible?

@Iximiel
Copy link
Member Author

Iximiel commented Sep 17, 2024

shouldn't we back port it as back as possible?

I agree

@Iximiel
Copy link
Member Author

Iximiel commented Sep 17, 2024

The new commit changes the documentation: I noted that the offset for UPPER was added, and for LOWER was removed, so I slightly changed the documentation accordingly, this should also reflect that the wall is repulsive with the absolute value before the power, (it is correct to put the absolute value in the documentation like that?)

@Iximiel Iximiel marked this pull request as ready for review September 19, 2024 12:39
@carlocamilloni carlocamilloni merged commit 78d27e9 into plumed:v2.9 Oct 9, 2024
13 of 14 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants