gmx_MMPBSA v1.4.2 (02/05/2021)

Additions

• Added Covid-19 and other complex systems as examples in the documentation
• Added Q&A section to the documentation
• Implemented an adaptive intdiel(GB)/indi(PB) for Alanine scanning (Check the input file section)

Fixes

• Fixed bug when startframe = 0 (#33)
• Fixed bug when blank lines exist in [molecule] section in topology file
• Fixed pipe command-line for Gromacs execution in macOS
• Fixed compatibility issues with v1.3.x
• Improved and fixed the documentation
• Improved output file information related to ΔG binding
• Improved calculation with different entropy approximations simultaneously

Changes

• Changed protein_forcefields and ligand_forcefield by forcefields variable in all examples
• Now QH and IE can be calculated at the same time
• entropy variable was separated in qh_entropy and interaction_entropy. The entropy variable is deprecated
  and will be removed in the next major version (v1.5.0).
• entropy_seg was replaced by ie_segment. The entropy_seg variable is deprecated and will be removed in the
  next major version (v1.5.0).