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

implemented features to simulate IDR #6

Open
vuqv opened this issue Aug 14, 2022 · 0 comments
Open

implemented features to simulate IDR #6

vuqv opened this issue Aug 14, 2022 · 0 comments
Labels
enhancement New feature or request feature

Comments

@vuqv
Copy link
Owner

vuqv commented Aug 14, 2022

For some proteins that are not fully disordered, there are some folded domains in structure and we want to maintain these domains according to crystal structures.

We will add one more nonbonded force for the contact determined from the crystal structure, e.g Gaussian form, lj12-6 or even lj12, lj6, or whatever we can think about.

The energy factor should be scanned by first, running some short simulations in all-atom resolution, 2) calculating the RMSF of residues in folded domains, tune the epsilon of this force such that the RMSF matches to all-atom results

@vuqv vuqv added enhancement New feature or request feature labels Aug 14, 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 feature
Projects
None yet
Development

No branches or pull requests

1 participant