- Feb 11, 2025
- Feb 04, 2025
- Jan 31, 2025
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cmaffeo2 authored
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- Jan 28, 2025
- Jan 16, 2025
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cmaffeo2 authored
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- Jan 10, 2025
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Siddharth Krishnan authored
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- Jan 06, 2025
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cmaffeo2 authored
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- Jan 03, 2025
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cmaffeo2 authored
Fix typo that set force where potential exceeds max_potential to max_potential rather than zero; add partial support for potentials acting on angle between two vectors
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- Dec 13, 2024
- Dec 12, 2024
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cmaffeo2 authored
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- Dec 08, 2024
- Nov 26, 2024
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cmaffeo2 authored
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- Nov 21, 2024
- Nov 06, 2024
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cmaffeo2 authored
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- Oct 27, 2024
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pinyili2 authored
- Oct 23, 2024
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cmaffeo2 authored
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- Oct 09, 2024
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pinyili2 authored
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- Oct 07, 2024
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pinyili2 authored
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- Oct 04, 2024
- Oct 03, 2024
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cmaffeo2 authored
Improve IBI by adding progress bars; compute target distributions from optional target_universe in run_IBI; allow replicas; separate max_force and out_of_bounds_force; and scale IBI updates by (rho_target/rho_target_max)**(0.25) to reduce instability caused by noise where the signal is low
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pinyili2 authored
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pinyili2 authored
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cmaffeo2 authored
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cmaffeo2 authored
get_bonds() and similar copy bonds/angles/dihedrals/exclusions lists; potentials return self for __copy__ and __deepcopy__
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- Oct 01, 2024
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pinyili2 authored
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- Jul 03, 2024