New issue

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

#

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

Already on GitHub? # 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

# for free to join this conversation on GitHub. Already have an account? # to comment

Labels