Issues

• Crosslinking Bias Implementations

  2.0
  mosdef-hub/mbuild#1360 · Filter by author CalCraven opened on Aug 24, 2026

• Crosslinking Optimizations

  2.0
  mosdef-hub/mbuild#1359 · Filter by author CalCraven opened on Aug 24, 2026

• Biomolecule loading and modification

  2.0
  mosdef-hub/mbuild#1355 · Filter by author joelaforet opened on Aug 10, 2026
  3

• How to build isotactic PHB oligomers using mbuild.lib.recipes.polymer.Polymer

  mosdef-hub/mbuild#1331 · Filter by author janan94 opened on Jun 8, 2026
  2

• Improve sidemax default behavior in packing.py

  good first issue
  mosdef-hub/mbuild#1257 · Filter by author chrisjonesBSU opened on Jul 24, 2025

• Add number density to methods in packing.py

  enhancementgood first issue
  mosdef-hub/mbuild#1236 · Filter by author StephMcCallum opened on Mar 26, 2025
  1

• Expand features of Polymer() to improve accessible polymer chain configurations.

  2.0feature
  mosdef-hub/mbuild#1212 · Filter by author chrisjonesBSU opened on Dec 6, 2024 · 2.0
  1

• mBuild 2.0 Release Discussion

  discussionenhancementfeature
  mosdef-hub/mbuild#1205 · Filter by author chrisjonesBSU opened on Oct 31, 2024 · 2.0
  21

• I think the mb.pattern.Pattern.apply method is not well tested or documented.

  mosdef-hub/mbuild#1202 · Filter by author CalCraven opened on Oct 8, 2024

• Add a cylinder packing method to packing.py

  mosdef-hub/mbuild#1199 · Filter by author askforarun opened on Sep 26, 2024
  1

• mb.Compound.save() feature returns a PDB file without bonds

  mosdef-hub/mbuild#1190 · Filter by author Pablo-Pomares opened on Jun 8, 2024
  2

• Take into the forming of double bonds in Polymer builder

  2.0
  mosdef-hub/mbuild#1166 · Filter by author daico007 opened on Feb 5, 2024

• energy minimization and rigid models

  2.0
  mosdef-hub/mbuild#1117 · Filter by author chrisiacovella opened on May 19, 2023

• ERROR when running CPM in triclinic box:

  mosdef-hub/mbuild#1100 · Filter by author andresordorica opened on Apr 7, 2023
  2

  

• mbuild.Compound.energy_minimize() function fails if a GMSO formatted XML is used

  2.0
  mosdef-hub/mbuild#1052 · Filter by author bc118 opened on Aug 29, 2022
  1

• Energy Minimize

  documentationgood first issue
  mosdef-hub/mbuild#1046 · Filter by author CalCraven opened on Jul 21, 2022

• Polymer Builder issue

  good first issuelow priority
  mosdef-hub/mbuild#1045 · Filter by author CalCraven opened on Jul 21, 2022

• Add test cases to dihedral conversions in conversion.py

  mosdef-hub/mbuild#1019 · Filter by author bc118 opened on Mar 24, 2022

• Indices of atom loading from SMILES may not be definitive

  mosdef-hub/mbuild#1008 · Filter by author daico007 opened on Feb 17, 2022
  3

• Atom type specificied in XML forcefield file should be used in as the atom type in the forcefield

  mosdef-hub/mbuild#991 · Filter by author GregorySchwing opened on Dec 23, 2021
  1

• Add an mBuild docs example of changing an existing box's dimensions and angles for the new mbuild.Box's structure.

  documentationgood first issue
  mosdef-hub/mbuild#979 · Filter by author bc118 opened on Nov 23, 2021

• Document required vs. optional dependencies

  good first issue
  mosdef-hub/mbuild#917 · Filter by author mattwthompson opened on Jun 3, 2021

• Incorrect determination of CHARMM dihedral 1-4 weighting factor in lammpsdata writer

  mosdef-hub/mbuild#903 · Filter by author rwsmith7531 opened on May 13, 2021
  1

• Add description of how surface was generated

  mosdef-hub/mbuild#885 · Filter by author jennyfothergill opened on Apr 27, 2021
  1

• Improvements to coordinate_transform.py

  good first issue
  mosdef-hub/mbuild#884 · Filter by author jennyfothergill opened on Apr 27, 2021