Issues

• update to Python 3.14 & release

  release
  Task

  Becksteinlab/GromacsWrapper#311 · Filter by author orbeckst opened on Oct 21, 2025
  1

  

• conda package installs as version 0.0.0?

  installation
  Becksteinlab/GromacsWrapper#309 · Filter by author orbeckst opened on Aug 12, 2025

• Support custom Gromacs executable path and working directory

  Becksteinlab/GromacsWrapper#307 · Filter by author mcardZH opened on Jul 12, 2025

• no console scripts installed in 0.9.0

  wontfix
  Becksteinlab/GromacsWrapper#279 · Filter by author orbeckst opened on Jun 15, 2024
  2

• "Unknown command-line option -include" with cbook.add_mdp_includes()

  question
  Becksteinlab/GromacsWrapper#276 · Filter by author a-ws-m opened on Jun 12, 2024
  1

• AttributeError: module 'gromacs.tools' has no attribute 'Grompp' when using gmx_mpi only

  configurationdocumentation
  Becksteinlab/GromacsWrapper#262 · Filter by author oliviertrottier opened on Oct 20, 2023
  6

• use gromologist?

  enhancement
  Becksteinlab/GromacsWrapper#218 · Filter by author orbeckst opened on May 2, 2022
  6

• Solvate function doesn't support nn and np input

  enhancement
  Becksteinlab/GromacsWrapper#208 · Filter by author VOD555 opened on Aug 2, 2021
  4

• problem with pickle

  bugfileformats
  Becksteinlab/GromacsWrapper#193 · Filter by author PolyachenkoYA opened on Mar 28, 2021
  4

• edit_mdp() should use the MDP parser

  Becksteinlab/GromacsWrapper#167 · Filter by author orbeckst opened on Mar 2, 2019
  1

• list of software that uses GromacsWrapper

  paper
  Becksteinlab/GromacsWrapper#163 · Filter by author orbeckst opened on Aug 27, 2018
  7

  

• mini tutorial for docs

  documentationpaper
  Becksteinlab/GromacsWrapper#159 · Filter by author orbeckst opened on Aug 20, 2018
  16

  

• XPM reader does not handle multiple frames

  enhancementfileformats
  Becksteinlab/GromacsWrapper#14 · Filter by author synapticarbors opened on Feb 19, 2013
  2