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

Allow the user to specify the number of fragments in a library. #106

Open
emarinri opened this issue May 12, 2022 · 0 comments
Open

Allow the user to specify the number of fragments in a library. #106

emarinri opened this issue May 12, 2022 · 0 comments
Assignees
Labels
enhancement New feature or request

Comments

@emarinri
Copy link
Collaborator

Is your feature request related to a problem? Please describe.
It would be nice (although perhaps not necessary) to allow the user to set the number of fragment configurations in the library.

Describe the solution you'd like
Add the number of fragments in the library to mosdef_cassandra.print_valid_kwargs().

Describe alternatives you've considered
None

Additional context
This feature is probably not necessary but it would be an improvement.

For rigid molecules only 1 configuration is really needed, so large files that are largely unused can be avoided.

Note that a valid simulation can be conducted with a library of many conformations for a rigid molecule by generating an initial configuration of the rigid molecules and using only translation and/or rotation moves.

For a mixture of flexible and rigid molecules, the user can set the percent of the attempted regrowth moves of the rigid molecule to zero, which will prevent Cassandra to use a library of fragments for the rigid molecule.

@emarinri emarinri added the enhancement New feature or request label May 12, 2022
@emarinri emarinri self-assigned this May 12, 2022
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request
Projects
None yet
Development

No branches or pull requests

1 participant