gmx_MMPBSA v1.4.1 (08/04/2021)

Additions

• New class Residue added to handle residues selection in Gromacs format with Amber index
• Verification of the presence of water molecules in receptor and ligand groups
• Gromacs timer added

Fixes

• Gromacs topology conversion
• qm_residues notation
• Default path in gmx_MMPBSA_test
• The Entropy representation in gmx_MMPBSA_ana
• Bug when the structure has insertion code
• Improved ΔG Binding plot representation

Changes

• Now forcefields variable unifies protein_forcefield and ligand_forcefield. These variables protein_forcefield
  and ligand_forcefield are deprecated and will be removed in the next major version (v1.5.0).
• Improved documentation
  • Examples
  • Command-line
    • MPI
    • Examples
  • Links and references
  • Updated to material 7.1.0
    • Dark mode
    • Material "Back to Top" button
    • Grammatical corrections
  • Installation section
  • Figures caption
• The Ambiguous name for Entropy term in output files