Repositories list

• cluster-monitoring

  Public
  Python

  •

  MIT License

  •0•2•0•2•Updated Jan 13, 2025Jan 13, 2025

• useful_scripts

  Public
  Python

  •1•0•0•0•Updated Jan 8, 2025Jan 8, 2025

• polarizablewater

  Public
  Supporting Information/Data: Insights from the absorption coefficient for the development of polarizable force fields

  Python

  •0•0•0•0•Updated Jan 7, 2025Jan 7, 2025

• protex

  Public
  Proton exchange in solvent molecules using openMM

  molecular-dynamics-simulationtransport-propertiesproton-transfer+ 1proton-exchange

  Python

  •

  MIT License

  •0•8•0•7•Updated Nov 29, 2024Nov 29, 2024

• mdy-newanalysis-package

  Public
  newanalysis contains all our homebrew functions for MDAnalysis

  C

  •0•0•0•0•Updated Sep 4, 2024Sep 4, 2024

• transformato

  Public
  Set up relative free energy calculations using a common scaffold

  openmmfree-energy-calculationscharmm-gui

  Python

  •

  MIT License

  •5•21•4•1•Updated Aug 22, 2024Aug 22, 2024

• FFGenOpt

  Public
  Rich Text Format

  •2•1•0•0•Updated Jun 10, 2023Jun 10, 2023

• mdy-newanalysis-package-testdata

  Public
  Python

  •

  MIT License

  •0•0•0•0•Updated May 19, 2023May 19, 2023

• TEAPUN

  Public
  ToolExtensionAssemblingPolymersforUsageinNVT-Simulations: Python Utility using charmm and openmm to create and equilibrate coarse grained (solvated) polymer systems

  Python

  •1•0•0•0•Updated Apr 28, 2023Apr 28, 2023

• .github

  Public
  0•0•0•0•Updated Mar 28, 2023Mar 28, 2023

• polarizabilities_prediction

  Public
  Atomic polarizabilities for ionic liquids

  Python

  •

  GNU General Public License v3.0

  •0•1•0•0•Updated Oct 21, 2022Oct 21, 2022

• ForConX

  Public
  Python

  •

  GNU General Public License v3.0

  •0•0•0•0•Updated Jun 23, 2022Jun 23, 2022