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

Treatment of pbc reference atoms #16

Closed
BerndDoser opened this issue Dec 21, 2020 · 0 comments
Closed

Treatment of pbc reference atoms #16

BerndDoser opened this issue Dec 21, 2020 · 0 comments
Assignees
Milestone

Comments

@BerndDoser
Copy link
Member

When the diameter of the pull group is larger than half the shortest box vector, it could be necessary to define a reference atom for the pull group. Since the numbering of the groups is converted, RAMD provides own mdp parameters (ramd-group1-ligand-pbcatom and ramd-group1-receptor-pbcatom), which forwards the reference atom to the corresponding pull group. In addition the mdp parameter ramd-pbc-ref-prev-step-com is available, which forward to pull-pbc-ref-prev-step-com, however, with a different default value (yes).

@BerndDoser BerndDoser self-assigned this Dec 21, 2020
@BerndDoser BerndDoser added this to the 2.0 milestone Dec 21, 2020
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

No branches or pull requests

1 participant