Tobias Hüfner wutobias
ljmartin
/ calculate solvation free energy .ipynb
Created
July 1, 2021 19:50
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dotsdl
/ run_torsiondrive.py
Last active
July 29, 2022 09:20
A script for executing torsiondrives on a molecule given a chosen dihedral, compute spec
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| #!/usr/bin/env python | |
| """ | |
| Author : Josh Horton (@jthorton) | |
| Posted with permission | |
| Small additions by David Dotson (@dotsdl) | |
| """ | |
| from typing import Tuple, List, Optional |
maxentile
/ Gradient-informed type refinement.ipynb
Last active
September 11, 2020 23:55
proof-of-concept for using per-particle gradients to inform discrete refinements of an atom-typing scheme, in the context of a simple charge-equilibration model
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