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Improve OpenMM Modeller support for special residues
#155
opened Nov 10, 2021 by
RagnarB83
3 of 4 tasks
Write Multiwfn interface
enhancement
New feature or request
#63
opened Oct 8, 2021 by
RagnarB83
4 of 8 tasks
Benchmarking extensions
enhancement
New feature or request
needs-work
Code needs improvement and testing
#69
opened Oct 8, 2021 by
RagnarB83
Safires implementation
needs-work
Code needs improvement and testing
#99
opened Oct 18, 2021 by
RagnarB83
openmm molcrys to openmm conversion bug
bug
Something isn't working
#120
opened Oct 27, 2021 by
RagnarB83
Support mmCIF files
enhancement
New feature or request
help wanted
Extra attention is needed
#122
opened Oct 27, 2021 by
RagnarB83
Docstrings
documentation
Improvements or additions to documentation
#61
opened Oct 8, 2021 by
RagnarB83
xTB library interface: pointcharge embedding gradient
enhancement
New feature or request
#157
opened Nov 12, 2021 by
RagnarB83
Interface to basis_set_exchange
enhancement
New feature or request
#167
opened Nov 14, 2021 by
RagnarB83
Highlevel workflows
enhancement
New feature or request
needs-work
Code needs improvement and testing
#173
opened Nov 17, 2021 by
RagnarB83
4 of 9 tasks
Singlepoint_parallel: multiple theories for multiple fragments
enhancement
New feature or request
#191
opened Dec 5, 2021 by
RagnarB83
Does ASH ensure total charge convervation during QM/MM simulation?
#418
opened May 19, 2024 by
Lactoria-cornuta
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Updated in the last three days: updated:>2024-06-27.