Property map collective variable as a usefultool for force field correction - analysis ...
Molecular mechanics potentials for small molecules suffer inaccuracies. To apply corrections we used a concept called property map to calculate corrections. It was calculated as a sum of [correction_i exp(-lambda D(x, x_i))] divided by the sum of [exp(-lambda D(x, x_i))], where correction_i is the d...
Main Authors: | , , , , , , |
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Format: | Article in Journal/Newspaper |
Language: | unknown |
Published: |
Zenodo
2021
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Subjects: | |
Online Access: | https://dx.doi.org/10.5281/zenodo.4906267 https://zenodo.org/record/4906267 |