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Does ASH ensure total charge convervation during QM/MM simulation?
#418
opened May 19, 2024 by
Lactoria-cornuta
updated May 19, 2024
Questions about imitating your QM/MM interface
#416
opened Apr 16, 2024 by
Wodnerstruck
updated Apr 19, 2024
Support mmCIF files
enhancement
New feature or request
help wanted
Extra attention is needed
#122
opened Oct 27, 2021 by
RagnarB83
updated Mar 12, 2023
Enable mechanical embedding for QM/MM gradient
#352
opened Dec 4, 2022 by
RagnarB83
updated Dec 4, 2022
Highlevel workflows
enhancement
New feature or request
needs-work
Code needs improvement and testing
#173
opened Nov 17, 2021 by
RagnarB83
updated Jul 31, 2022
4 of 9 tasks
xTB library interface: pointcharge embedding gradient
enhancement
New feature or request
#157
opened Nov 12, 2021 by
RagnarB83
updated May 16, 2022
Defining atom indices lists for large systems
#296
opened Mar 23, 2022 by
RagnarB83
updated Mar 23, 2022
OpenMM issue: NPT simulations with frozen atoms give weird water behaviour
#295
opened Mar 23, 2022 by
RagnarB83
updated Mar 23, 2022
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