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Potential Contrasting Coarse Graining

Introduction

Potential contrasting is an efficient method for learning a potential energy function that can reproduce an ensemble of molecular conformations. It can be easily applied to can learn coarse-grained force fields based on all-atom simulations. It generalizes the noise contrastive esitmation method to use complex unnormalized noise distributions constructed using molecular dynamics techniques such as umbrella sampling.

Getting Help

Need help? Checkout the documentation.