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 electrostics and van der Waals decoupling #464

Closed
pgrinaway opened this issue Apr 6, 2018 · 3 comments
Closed

Allow electrostics and van der Waals decoupling #464

pgrinaway opened this issue Apr 6, 2018 · 3 comments
Labels

Comments

@pgrinaway
Copy link
Member

pgrinaway commented Apr 6, 2018

Right now, we have to change electrostatics and van der Waals simultaneously. We'd like to be able to decouple electrostatics, change van der Waals, and then recouple electrostatics. The change that this would require to the hybrid code would be to add another global parameter, such as electrostatics_mask, that would attenuate all custom electrostatics interactions. By default, it could be set at 1 so that current behavior is preserved. cc: @jchodera @brycestx

To be clear, the desired capability is to have protocols like this:

  1. For the first part of the protocol, gradually scale down electrostatics of molecule A
  2. For the second part, transform van der Waals from molecule A to molecule B
  3. Finally, scale up electrostatics for molecule B
@jchodera
Copy link
Member

jchodera commented Apr 6, 2018

How time-critical is this? Could we do it after the HybridTopologyFactory migration to openmmtools is completed?

If we want to evaluate these approaches, we can likely ask for help from @mrshirts or @davidlmobley to do a quick benchmark calculation with gromacs to evaluate relative thermodynamic lengths.

@pgrinaway
Copy link
Member Author

Doing it after the hybrid topology migration is fine, so I don't think we need to rush. We just wanted to raise the issue, since it would be a good feature to have.

@pgrinaway
Copy link
Member Author

This is already implemented now in #486

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

No branches or pull requests

2 participants