Issues

• Using PMX for ΔΔG on a glycosylated Fc (P238D back-mutation; PDB 3WJJ): viable workflows?

  deGrootLab/pmx#59 · Filter by author EidRashed opened on Oct 12, 2025
  1

• Does pmx support FEP calculation including carbohydrates (specifically NAG)?

  deGrootLab/pmx#58 · Filter by author kva0987 opened on Aug 18, 2025
  2

• does pmx support proline mutation now?

  deGrootLab/pmx#57 · Filter by author aixintiankong opened on Jun 24, 2025
  1

• AtomMapping script incorrectly assings hydrogens

  deGrootLab/pmx#54 · Filter by author pbuslaev opened on May 23, 2025
  1

• Fix for 'SafeConfigParser' AttributeError in Versioneer

  deGrootLab/pmx#52 · Filter by author ksy141 opened on Jan 5, 2025
  1

• Issue with Handling Topology Files with Three Columns in ligand_alchemy.py

  deGrootLab/pmx#50 · Filter by author h28363231 opened on Nov 20, 2024
  1

• Add --no-mass-change flag to atomMapping script

  deGrootLab/pmx#49 · Filter by author pbuslaev opened on Aug 20, 2024

• Hydrogen mapping

  deGrootLab/pmx#47 · Filter by author pbuslaev opened on Jul 31, 2024
  2

• Repartitioning dummy atom hydrogen mass

  deGrootLab/pmx#45 · Filter by author DreamCykl opened on Mar 6, 2024
  3

• add special ions

  deGrootLab/pmx#44 · Filter by author Lyn-666 opened on Mar 1, 2024

• charmm36mut force field failed with Fatal error: Atom type ON2 (residue TPO) not found in atomtype database

  deGrootLab/pmx#43 · Filter by author Lyn-666 opened on Jan 11, 2024
  2

• How to interpret wplots?

  deGrootLab/pmx#42 · Filter by author DreamCykl opened on Jan 9, 2024
  1

• the calculation of transitions between ligands with different total charges

  deGrootLab/pmx#40 · Filter by author hiro0426 opened on Nov 30, 2023
  2

• AttributeError: module 'configparser' has no attribute 'SafeConfigParser'. Did you mean: 'RawConfigParser'?

  deGrootLab/pmx#39 · Filter by author JiangXu123 opened on Nov 10, 2023
  3

• Confusion in [ dihedrals ] section in hybrid topology

  deGrootLab/pmx#38 · Filter by author wagleswapnil opened on Oct 9, 2023
  3

• Is it possible to run non-equilibrium FEP from pre-equilibrated end points?

  deGrootLab/pmx#37 · Filter by author DreamCykl opened on Jul 7, 2023
  4

• Request to add branch

  deGrootLab/pmx#36 · Filter by author woefulblock401 opened on Jun 1, 2023

• develop branch - Multiple indentation errors

  deGrootLab/pmx#26 · Filter by author mdpoleto opened on Aug 2, 2022

• Error with Zn atom

  deGrootLab/pmx#23 · Filter by author almeida85 opened on Mar 25, 2022
  1

• Error in atom.py

  deGrootLab/pmx#19 · Filter by author etiur opened on Oct 1, 2021

• Python 3 error loading pickle

  deGrootLab/pmx#18 · Filter by author cescgina opened on Oct 1, 2021

• Which license? LGPL or GPL?

  deGrootLab/pmx#17 · Filter by author stain opened on Sep 28, 2021

• option to generate whole DNA/RNA library

  develop_branchenhancement
  deGrootLab/pmx#8 · Filter by author matteoaldeghi opened on Jun 13, 2018
  

• add script to test ff libraries

  develop_branchenhancement
  deGrootLab/pmx#7 · Filter by author matteoaldeghi opened on Apr 25, 2018

• py3 compatibility

  develop_branch
  deGrootLab/pmx#6 · Filter by author matteoaldeghi opened on Apr 12, 2018
  2