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Commits on Feb 17, 2023

• switch out copy with deepcopy for structure.copy() method (#1290)

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  daico007

  and

  swails

  authored
  7ceb6c4

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Commits on Feb 3, 2023

• set `python_requires` to `>=3.8` (#1285)

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  njzjz

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  711124d

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Commits on Jan 27, 2023

• Improve CIF and PDB parsing and add informatics fields to Atom and Bond (#1284)

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  swails

  authored
  719b229

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Commits on Jan 17, 2023

• Fix bug reported by Alex Sodt (#1281)

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  swails

  authored
  49961ac

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Commits on Dec 20, 2022

• Delete test_parmed_visualization.py (#1269)

  swails

  authored
  81ed5c3

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Commits on Aug 11, 2022

• ignore blank likes in mol2 (#1263)

  adw62

  authored
  c11babc

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Commits on Jul 7, 2022

• Add a test and fix a bug (#1256)

  swails

  authored
  7f837a0

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Commits on May 31, 2022

• Add an RDKit export utility (#1252)

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  swails

  authored
  b9f2955

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• Add support for more CHARMM force fields (#1157)

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  swails

  authored
  11cab11

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Commits on Feb 18, 2022

• Fix AmberParm.from_structure with CMAPs (#1233)

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  swails

  authored
  c848e17

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• Fix energy printout (#1232)

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  swails

  authored
  020cf89

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Commits on Feb 16, 2022

• PBRadii (#1230)

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  Valdes-Tresanco-MS

  authored
  5e48857

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Commits on Feb 15, 2022

• Reading a Gromacs topology fails with insertion code or negative number (#1225)

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  Valdes-Tresanco-MS

  authored
  252c5ba

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Commits on Feb 7, 2022

• reading gromacs topologies with insertion codes fixed (#1219)

  Valdes-Tresanco-MS

  authored
  f5b914a

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Commits on Oct 5, 2021

• Converted AMOEBA code to work with OpenMM 7.6 (#1201)

  peastman

  authored
  cd763f2

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Commits on Oct 4, 2021

• Try to fix osx builds more permanently (#1200)

  swails

  authored
  fc5f1e4

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Commits on Oct 3, 2021

• Fix issue with colliding atom types in structure addition (#1199)

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  swails

  authored
  ab6cbaf

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Commits on Sep 30, 2021

• nbfix_symmetry - gromacs test skip (#1196)

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  tjwatson-stx

  authored
  0f733a4

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Commits on Sep 14, 2021

• Perceive external bonds (necessary for glycam ffxml conversion) (#1184)

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  3 peopleauthored
  6c13292

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• Prototype for heterogenous mass repartitioning (#1186)

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  4 peopleauthored
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Commits on Jul 8, 2021

• Base unscaled pairs on all atoms in a torsion (#1182)

  peastman

  authored
  8ac72ce

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Commits on Jun 22, 2021

• Bump recursion limit (#1180)

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  swails

  authored
  b6b131e

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• Allow some 1-4 interactions to be unscaled (#1149)

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  peastman

  and

  swails

  authored
  dfb7305

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Commits on Jun 10, 2021

• support future namespace chane in openMM while keeping things backwards compatible (#1176)

  mikemhenry

  authored
  cac5032

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Commits on May 13, 2021

• Add explicit hydrogens when loading in SMILES (#1172)

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  justinGilmer

  and

  swails

  authored
  144033f

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• missing check for DihedralType in Dihedral.funct (#1170)

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  anabiman

  authored
  1e5e63c

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Commits on Apr 12, 2021

• Improving parameterized inferrence (#1162)

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  anabiman

  and

  swails

  authored
  5f75d10

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• fix wrong dim in box estimation (#1165)

  anabiman

  authored
  e4fad1a

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Commits on Feb 28, 2021

• Fix a bug where parm.save() would convert to a ChamberParm if CMAPs were present, even though Amber has CMAPs now (#1152)

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  swails

  authored
  1be8ca0

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Commits on Feb 17, 2021

• Add some tests for the checkValidity command (#1148)

  swails

  authored
  96cac39

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Commits on Feb 16, 2021

• Add atomic number guessing based on mass for PSF files. (#802)

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  swails

  authored
  8932be9

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• Add citation for ParmEd to README (#1147)

  swails

  authored
  12f34ad

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• Add DL poly writers (#1146)

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  swails

  and

  Vinicius Wilian D. Cruzeiro

  authored
  2dcdaa9

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• Add Entos converters and add support for LJ-PME in OpenMM (#1145)

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  swails

  authored
  de12da8

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Commits on Feb 15, 2021

• Remove duplicate definition (#1144)

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  swails

  authored
  05c5cd2

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