Issues

• Obscure TypeError when supplying unused kwargs to Gsolv

  bug
  Becksteinlab/MDPOW#273 · Filter by author a-ws-m opened on Sep 4, 2023
  1

• setting different temperature in MDP files leads to incorrect free energies

  analysisbugconfigurationhelp wanted
  Becksteinlab/MDPOW#266 · Filter by author orbeckst opened on Aug 18, 2023
  2

• Suppress matplotlib or seaboarn incomplete figure output when using dihedrals workflow in Jupyter notebook

  Becksteinlab/MDPOW#260 · Filter by author cadeduckworth opened on Jul 3, 2023

• dihedrals workflow violin plot hue order

  Becksteinlab/MDPOW#259 · Filter by author cadeduckworth opened on Jul 3, 2023
  

• Create MDPOW Project Analysis Output Manifest DataFrame/CSV

  workflows
  Becksteinlab/MDPOW#244 · Filter by author cadeduckworth opened on Mar 31, 2023
  

• change pytest fixture scopes to 'session' and add tmpdir methods if required

  refactoringtesting
  Becksteinlab/MDPOW#235 · Filter by author cadeduckworth opened on Feb 1, 2023
  3

• Finish documentation for workflows/dihedrals automation tutorial notebook (ipynb)

  docsworkflows
  Becksteinlab/MDPOW#232 · Filter by author cadeduckworth opened on Jan 20, 2023 · 1.0
  1

• Implement the new solvents (cyclohexane, toluene) in all scripts

  Becksteinlab/MDPOW#231 · Filter by author iorga opened on Jan 20, 2023 · 1.0

• Add documentation for settings in the yml file

  docs
  Becksteinlab/MDPOW#209 · Filter by author VOD555 opened on Jun 22, 2022

• update example runinput.yml file from docs

  docs
  Becksteinlab/MDPOW#206 · Filter by author orbeckst opened on Apr 1, 2022
  1

• update docs and README to use GitHub Discussions for questions

  docs
  Becksteinlab/MDPOW#205 · Filter by author orbeckst opened on Apr 1, 2022

• merge master and develop into main

  refactoring
  Becksteinlab/MDPOW#204 · Filter by author orbeckst opened on Jan 4, 2022 · 1.0
  1

  

• Hydrogen Bonding Analysis

  analysis
  Becksteinlab/MDPOW#197 · Filter by author ALescoulie opened on Sep 13, 2021 · 1.0
  10

  

• replace bundled tempdir with pytest tmpdir fixture

  refactoringtesting
  Becksteinlab/MDPOW#194 · Filter by author orbeckst opened on Sep 10, 2021
  2

• test the mdpow-* scripts

  testing
  Becksteinlab/MDPOW#172 · Filter by author orbeckst opened on Jul 30, 2021

• replace constants in __init__ with scipy.constants

  refactoring
  Becksteinlab/MDPOW#171 · Filter by author orbeckst opened on Jul 30, 2021 · 1.0

• "No such group" during solvation step with octanol and charged solute

  bug
  Becksteinlab/MDPOW#154 · Filter by author rsexton2 opened on Jun 29, 2021 · 1.0
  2

  

• use alchemlyb plotting functions

  enhancementscripts
  Becksteinlab/MDPOW#146 · Filter by author orbeckst opened on Jun 1, 2021

• generic script for solvent free energy differences "mdpow-pxy".

  configurationenhancementscripts
  Becksteinlab/MDPOW#145 · Filter by author orbeckst opened on Jun 1, 2021

• Checking for correct ligand code in all input files

  enhancement
  Becksteinlab/MDPOW#131 · Filter by author Ntr9999 opened on Jan 29, 2021

• add user-defined maxwarn options to all steps (EM, MD_relaxed, MD_NPT)

  configuration
  Becksteinlab/MDPOW#116 · Filter by author iorga opened on Jul 20, 2020
  2

• remove pybol dependency

  refactoringtesting
  Becksteinlab/MDPOW#106 · Filter by author orbeckst opened on Apr 16, 2019
  3

• add option to use salt

  Becksteinlab/MDPOW#97 · Filter by author orbeckst opened on Nov 2, 2018

• Bind3P water model

  enhancementforcefield
  Becksteinlab/MDPOW#95 · Filter by author orbeckst opened on Feb 3, 2018

• incompatible residue names for OPLS ions

  bugforcefield
  Becksteinlab/MDPOW#85 · Filter by author iorga opened on Mar 13, 2017 · 1.0
  6