Property map collective variable as a useful tool for force field correction
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: | Dataset |
Language: | English |
Published: |
Materials Cloud
2021
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Subjects: | |
Online Access: | https://dx.doi.org/10.24435/materialscloud:yp-51 https://archive.materialscloud.org/record/2021.84 |