cmelab / cmelab/polybinder

Fix e_factor implementation

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Dominant language
Python
Stars
2
Forks
5
PR merge metrics
No merged PRs in 30d

Description

Right now, the e_factor variable isn't actually doing anything. Based on how its used in planckton, I think all that is happening is that it is scaling the non-bonded LJ params. If this is the case, then we can iterate over the parmed object and scale them there. Need to double check first.

Contributor guide

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Research direction

Locate the e_factor implementation and compare its use with planckton, as described in the issue. Verify whether it should scale non-bonded Lennard-Jones parameters on the ParmEd object; done means the confirmed behavior is implemented and checked against the existing behavior.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
backend
Issue type
Bug
Difficulty
3/5
Estimated time
1-2 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
35/100

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