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.

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

Force calculation for bonded interactions #283

Closed
3 tasks done
mlund opened this issue Jun 9, 2020 · 0 comments · Fixed by #365 or #363
Closed
3 tasks done

Force calculation for bonded interactions #283

mlund opened this issue Jun 9, 2020 · 0 comments · Fixed by #365 or #363
Assignees
@SHervoe-Hansen
Labels
enhancement 💪
Milestone
future revision

Comments

@mlund
Copy link
Owner

mlund commented Jun 9, 2020 •
edited
Loading

Add force() function for Energy::Bonded interactions for use with Langevin dynamics (#282).

  • Harmonic bonds
  • Bonds involving angles
  • Unittests

Allen and Tildesley's Appendix C could be useful and they refer to (f90) example code on their Github rep for angular bond forces. For C++ code, perhaps OpenMM's implementation may be useful.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@SHervoe-Hansen SHervoe-Hansen

Labels
enhancement 💪
Projects
None yet
Milestone
future revision
2 participants
@mlund @SHervoe-Hansen