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

Disperssion correction always off #18

Open
huichenggong opened this issue Dec 19, 2024 · 0 comments
Open

Disperssion correction always off #18

huichenggong opened this issue Dec 19, 2024 · 0 comments

Comments

@huichenggong
Copy link

grand/grand/samplers.py

Line 185 in 9659ed2

self.nonbonded_force.setUseDispersionCorrection(False) 

        self.nonbonded_force.setUseDispersionCorrection(False)
        custom_sterics.setUseLongRangeCorrection(self.nonbonded_force.getUseDispersionCorrection())

Here, it should set dispersioncorrection first for the custom_nonbonded, then turn off it from nonbonded_force. Or otherwise it will always been off
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@huichenggong