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Releases: molssi-seamm/seamm_ff_util

Bugfix: torsions in 3-membered rings

21 Jan 18:46
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  • The code allowed the torsion around a 3-membered ring which had the same atom at each end of the torsion. This is not a valid torsion, and the code now checks for it and removes it.

Added scale factor for force constants

03 Jan 22:44
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Merge pull request #66 from molssi-seamm/dev

Added scale factor for force constants

Support for customized forcefields and enhanced citations

28 Jun 17:04
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  • Added support for local forcefields files which can either be used directly or included by existing files.
  • Added URI handler to support local files
  • Added support for BibTex references in forcefield files, and automatically adding citations to the Reference Handler.
  • Add 'fragments' section to forcefields for atom-typing via a fragment or entire molecule. This supports using LigParGen for OPLS-AA forcefields.

Added support for tabulated angle parameters

27 Aug 19:12
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Merge pull request #64 from molssi-seamm/dev

Added tabulated angle potentials

Added support for Buckingham potentials

06 Apr 15:04
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Merge pull request #63 from molssi-seamm/dev

Added support for Buckingham potentials

Added molecule information for LAMMPS

06 Mar 11:05
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Added the molecule each atom belongs to, for LAMMPS.

Added handling of OPLS-AA functional form

07 Feb 14:50
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  • Added handling of the OPLS-AA forcefield
  • Moved documentation to new MolSSI theme and diátaxis layout
  • Cleaned up internal dependencies and workflows for GitHub

Bug fix: error atom typing larger systems

29 May 19:19
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What's Changed

  • Fixed bug with atom typing due to limit in matches. by @paulsaxe in #59

Full Changelog: 2022.2.3...2022.5.29

2022.2.3: Merge pull request #58 from molssi-seamm/rdkit

03 Feb 10:57
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Fixed bug with atom type assignment due to changed order of atoms. In the process, switch to using RDKit directly, which is both more direct and avoids the ordering problem.

Updated to Python 3.8 and 3.9.

14 Oct 12:32
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Merge pull request #48 from molssi-seamm/dependabot/pip/pillow-8.3.2

Bump pillow from 8.1.2 to 8.3.2