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SPICE 2.0.0
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@peastman peastman released this 19 Mar 15:41
· 5 commits to main since this release
2.0.0
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Learn about vigilant mode.

This is a major update that roughly doubles the total amount of data. It particularly focuses on increasing the amount of chemical diversity and improving sampling of nonbonded interactions. It contains the following additions.

  • #71 and #90: Over 13,000 new PubChem molecules. Among them are about 1500 containing boron and 1900 containing silicon, two elements that were not included in version 1.
  • #72: Over 194,000 conformations for dimers consisting of an amino acid and a ligand, giving improved sampling of protein-ligand interactions.
  • #70: 1000 water clusters to provide sampling of interactions in bulk water.
  • #78: 1397 PubChem molecules solvated with a shell of water molecules
  • #91: Reran bad calculation from SPICE 1. A small fraction of calculations in the original version were not properly converged due to a bug in Psi4, leading to very large forces. In the previous release they had to be excluded by applying a filter based on the force magnitude. These calculations have been rerun with Psi4 1.8.2.

The dataset can be downloaded from https://doi.org/10.5281/zenodo.10835749.

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