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

make Charmm possible #17

Open
wants to merge 6 commits into
base: master
Choose a base branch
from
Open

Conversation

huichenggong
Copy link

When using Charmm, after the system is created by CharmmPsfFile.createSystem or ForceField.createSystem, there will be 2 forces controlling nonbonded. NonbondedForce handles electrostatics, and CustomNonbondedForce handles vdW. I add some code to include lambda+soft-core in the existing CustomNonbondedForce if it is detected.

@huichenggong
Copy link
Author

I just realize this is not really safe, because the energy expression in the CustomNonbondedForce is not the same from 2 createSystem.
CharmmPsfFile.CreateSystem gives '(a/r6)^2-b/r6; r6=r^6;a=acoef(type1, type2);b=bcoef(type1, type2)'
and
ForceField.createSystem gives 'acoef(type1, type2)/r^12 - bcoef(type1, type2)/r^6;'
I will try to cooperate with both

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

Successfully merging this pull request may close these issues.

1 participant