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Update "What can be expected from alchemical simulations?" section
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#137
opened Dec 13, 2024 by
fjclark
Expand on nonequilibrium switching
awaiting author/reviewer confirmation
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#126
opened May 10, 2022 by
jchodera
Add discussion of Alchemical Transfer Method
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#127
opened May 10, 2022 by
jchodera
Add Perses / OpenFE (and potentially alchemiscale) to the list of tools mentioned
#128
opened Oct 11, 2023 by
apayne97
Make Figure 1 the "central axis" of the paper
awaiting author/reviewer confirmation
#133
opened Dec 13, 2024 by
fjclark
Update Abstract
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#134
opened Dec 13, 2024 by
fjclark
Update Prerequisites and Scope
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#135
opened Dec 13, 2024 by
fjclark
Add SI/Include example topology files in SI (later)
enhancement
#112
opened Oct 12, 2020 by
davidlmobley
Discuss approaches for explicitly accounting for protonation/ tautomer changes
awaiting author/reviewer confirmation
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#138
opened Dec 13, 2024 by
fjclark
Expand on free energies of hydration or partition coefficients
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#139
opened Dec 13, 2024 by
fjclark
Move discussion of congeneric series to multiple calculations paper
awaiting author/reviewer confirmation
#140
opened Dec 13, 2024 by
fjclark
Expand on system preparation
awaiting author/reviewer confirmation
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#141
opened Dec 13, 2024 by
fjclark
2 tasks
Emphasise the importance of conformational sampling
assigned
Authors and reviewers confirmed
#142
opened Dec 13, 2024 by
fjclark
Restructure beginning of "What simulation protocol should I use"
awaiting author/reviewer confirmation
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#143
opened Dec 13, 2024 by
fjclark
Add best practices for dummy atoms
awaiting author/reviewer confirmation
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#144
opened Dec 13, 2024 by
fjclark
Move atom mapping section to multiple calculations paper
awaiting author/reviewer confirmation
#145
opened Dec 13, 2024 by
fjclark
Update discussion of restraints in ABFE
awaiting author/reviewer confirmation
#146
opened Dec 13, 2024 by
fjclark
3 tasks
Update discussion of charge-changing
awaiting author/reviewer confirmation
#147
opened Dec 13, 2024 by
fjclark
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What’s not been updated in a month: updated:<2024-12-24.