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 bugs related to handling of transformations without Coulomb changes and (certain) plots of free energy versus time #72

Merged
merged 3 commits into from
Feb 3, 2016

Conversation

davidlmobley
Copy link
Member

This should resolve issues #64 and issue #70 by:

The larger issue raised by the data in #70 - a transformation which changes masses, van der Waals, and bonded interactions but not Coulomb interactions - will still need to be dealt with and is mentioned in #65 . Specifically, the code needs to be generalized to handle the case that other free energy components are changing. This will be dealt with in a separate PR.

@Matteoa and @driesvr - could you check that this resolves your issues?

@davidlmobley
Copy link
Member Author

@gduarter - can you check that this resolves your issue?

…ysis into issue70 - updated master with version check for pymbar.
@davidlmobley
Copy link
Member Author

@gduarter told me this is resolved, and the authors of #64 and #70 also responded favorably, so I'm merging.

davidlmobley added a commit that referenced this pull request Feb 3, 2016
Fix bugs related to handling of transformations without Coulomb changes and (certain) plots of free energy versus time
@davidlmobley davidlmobley merged commit 27c5ffc into master Feb 3, 2016
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.

None yet

1 participant