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- ORCA_orbital_setup: AVAS option Python Package using Conda #887: Commit 2b2be0b pushed by RagnarB83
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ORCA_orbital_setup: possbility to modify nroots in CAS-calcs Python Package using Conda #886: Commit 2ea94ad pushed by RagnarB83
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- cp2k: fix for xtb method Python Package using Conda #885: Commit 7ac09ff pushed by RagnarB83
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test fix Python Package using Conda #884: Commit 011cfb5 pushed by RagnarB83
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mtd: reference_xyzfile option for RMSD Python Package using Conda #883: Commit 8bfc917 pushed by RagnarB83
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- CN CV now available, introduced CV1_parameters variable to pass tre… Python Package using Conda #882: Commit 565c9fc pushed by RagnarB83
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plumed_MTD_analyze: cleanup, now function finds plumed automatically Python Package using Conda #881: Commit 8f56eed pushed by RagnarB83
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mtd fix Python Package using Conda #880: Commit 99fce9e pushed by RagnarB83
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Function now called OpenMM_MD_plumed. Some other cleanups Python Package using Conda #879: Commit 6446d18 pushed by RagnarB83
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- Fe(CO5) in fragments library Python Package using Conda #878: Commit a8c035a pushed by RagnarB83
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density_sensitivity_metric update Python Package using Conda #877: Commit 224e601 pushed by RagnarB83
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- get_molecules_from_trajectory: now adds useful label to each Fragment Python Package using Conda #876: Commit 2da0762 pushed by RagnarB83
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changes to MTD: both CV forces can be custom Python Package using Conda #875: Commit e1a1e67 pushed by RagnarB83
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tweak Python Package using Conda #874: Commit 59c4d98 pushed by RagnarB83
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fix Python Package using Conda #873: Commit d2f51bb pushed by RagnarB83
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- HDLC default for QM/MM or ActRegion systems, force_coordsystem to b… Python Package using Conda #872: Commit a4bd1df pushed by RagnarB83
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tweak Python Package using Conda #871: Commit 35b40a8 pushed by RagnarB83
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- tweak to insert_solute_into_solvent Python Package using Conda #870: Commit 935d9c1 pushed by RagnarB83
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molcrys: numcores fix Python Package using Conda #869: Commit d7e359d pushed by RagnarB83
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- molcrys: bugfix in choose_shortrangemodel Python Package using Conda #868: Commit b9795dc pushed by RagnarB83
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- OpenMM_Opt: Strange bug updating fragment coordinates after minimiz… Python Package using Conda #867: Commit e3d0b3c pushed by RagnarB83
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geometric hessian_option: Now sanity check performed to check that th… Python Package using Conda #866: Commit f512ecd pushed by RagnarB83
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debugging Python Package using Conda #865: Commit ce7bacf pushed by RagnarB83
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fix Python Package using Conda #864: Commit 753b5f3 pushed by RagnarB83
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fix Python Package using Conda #863: Commit 3e8fb74 pushed by RagnarB83
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