/tools/benchmark-solvMPCONF196
benchmark-solvMPCONF196
grimme-lab/benchmark-solvMPCONF196
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summary
The solvMPCONF196 repository provides geometries of 196 uncharged conformers of 13 peptides and macrocycles, solvated with explicit water molecules. This dataset serves as a benchmark for evaluating molecular simulations and property predictions in computational chemistry.
description
Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248
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