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.

Sign up for GitHub

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

Jump to bottom

Nano-CAT 0.4.1 #26

Merged

BvB93 merged 3 commits into master from devel

Jan 28, 2020

Member

BvB93 commented Jan 28, 2020

Updated the MD-ASA workflow: The ligand interaction is now calculated using neutral parameters; the strain using ionic parameters.

Bas van Beek added 2 commits

January 28, 2020 11:46


          Updates and fixes to the MD-ASA procedure

11301e3


          Nano-CAT 0.4.1

3ad3be2

BvB93 added the enhancement label

BvB93 self-assigned this

BvB93 mentioned this pull request

CAT 0.7.11 nlesc-nano/CAT#73

Merged


          Fixed pep8 compliance

03236a8

BvB93 merged commit 049853f into master

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels