EquilibraTor streamlines molecular dynamics and equilibration simulations for proteins and protein–ligand complexes.

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System Requirements

Before using EquilibraTor, make sure the following command-line tools are installed:

  • GROMACS (2022 or newer): Must be accessible via gmx command
  • Open Babel (3.1 or newer): Must be accessible via obabel command
  • ACPYPE

You can test this with:

gmx --version
obabel -V

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0.1.2

0.1.1

0.1.0

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