gxm_MMPBSA v1.3.0 (08/02/2021)

Additions

• Documentation at Github pages
• Charmm force field support
• Amber topology generation from GROMACS topology. Work for Charmm and Amber force fields
  • New flag for topologies (-cp, -rp and -lp) added
• Now gmx_MMPBSA supports discontinuous receptor and ligand.
• Glycine scanning
• Autocompletion script for both gmx_MMPBSA and gmx_MMPBSA_ana
• Versioneer to control the semantic version.
• Argument type checker for the command-line

Fixes

• Alanine scanning tutorial
• GROMACS executable path
• The -gui option has been changed by -nogui and fixed when it is defined
• Improvement on documentation

Changes

• Documentation theme. Now we use Material
• Alanine scanning variable. Now mutant correspond to mutant amino acid (ALA and GLY)
• The gmx_MMPBSA_gui was changed by gmx_MMPBSA_ana
• Improvement on the topologies construction process
• Order in which the trajectories are cleaned. Now, the topology is built and finally, the trajectories are cleaned