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48 Open 63 Closed
48 Open 63 Closed
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Issues list

Does ASH ensure total charge convervation during QM/MM simulation?
#418 opened May 19, 2024 by Lactoria-cornuta
1
Questions about imitating your QM/MM interface
#416 opened Apr 16, 2024 by Wodnerstruck
6
NEB: cleanup
#367 opened Mar 22, 2023 by RagnarB83
Dice interface
#357 opened Jan 30, 2023 by RagnarB83
Timings for composite jobs
#356 opened Jan 30, 2023 by RagnarB83
QMtheories: versions
#355 opened Jan 26, 2023 by RagnarB83
add_atoms_to_system_CHARMM:
#354 opened Jan 12, 2023 by RagnarB83
Enable mechanical embedding for QM/MM gradient
#352 opened Dec 4, 2022 by RagnarB83
Interface to sparrow
#351 opened Nov 30, 2022 by RagnarB83
CBS gradient
#350 opened Nov 30, 2022 by RagnarB83
ONIOM
#349 opened Nov 30, 2022 by RagnarB83
Dalton project
#348 opened Nov 23, 2022 by RagnarB83
NEB
#342 opened Sep 5, 2022 by RagnarB83
Logging
#340 opened Aug 25, 2022 by RagnarB83
geometric interface fixes
#338 opened Aug 21, 2022 by RagnarB83
Model Hessians
#337 opened Aug 20, 2022 by RagnarB83
Singlepoint_fragments
#336 opened Aug 15, 2022 by RagnarB83
1
Locally dense approach
#335 opened Aug 15, 2022 by RagnarB83
Numfreq parallelization
#331 opened Aug 8, 2022 by RagnarB83
PythonCall debugging
#312 opened May 11, 2022 by RagnarB83
1
Defining atom indices lists for large systems
#296 opened Mar 23, 2022 by RagnarB83
OpenMM issue: NPT simulations with frozen atoms give weird water behaviour
#295 opened Mar 23, 2022 by RagnarB83
Automized Oxidation state assignment
#235 opened Feb 1, 2022 by RagnarB83
Singlepoint/theory.run return inconsistency
#201 opened Dec 20, 2021 by RagnarB83
molcrys: CIF bug Something isn't working
#194 opened Dec 7, 2021 by RagnarB83
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