abfe_restraints

This repo consists of two very simple text files which are valid Mathematica (Wolfram Language) input. They provide example input to carry out the calculations described in the preprint available at https://doi.org/10.26434/chemrxiv-2023-8s9dz-v2. The purpose of the manuscript (and this sample code) is to compare the results obtained for the restraint correction terms published by Chen et al. (DOI:10.1021/acs.jcim.3c00013) with the much simpler expressions by Boresch et al. (DOI: 10.1021/jp0217839). File abfe_restraints_nb.txt is the original version, which accompanied the submission of the manuscript to JCIM, where the manuscript is under review. Based on the reviewers' comments, a newer version, abfe_restraints_nb2.txt was uploaded, which contains additional examples as well as the comparison of analytical results with values obtained by numerical integration.