openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
3 stars 0 forks source link

[Mixture] Correct Denominators for Vexcess, mixture density #39

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR is a correction to #38 where we scaled the denominators for Vexcess and mixture density by factors of 10 and 100 respectively so that they would contribute a roughly similar amount to the objective function as Hmix.

However because the denominator appears in the objective function as a squared term, the denominators for Vexcess and mixture density should have been scaled by factors of sqrt 10 and sqrt 100 respectively

Status