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gmx_MMPBSA v1.2.0
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@marioernestovaldes marioernestovaldes released this 15 Jan 01:32
· 1773 commits to master since this release
v1.2.0
662e50a

Improvements

  • More comprehensive output log file
  • Best handling of structure files

Additions

  • New ligand force field (Zwitterionic aminoacids)
  • A new flag (-cr) added for defining a reference structure (guarantee a better consintency in generated PDB files)
  • API documentation

Changes

  • gmx editconf is used to generate PDB files instead of gmx trjconv (#14)
  • gmx_MMPBSA data is copied in AMBER as an independent folder
  • *gro files can be used as a MD Structure+mass(db) file
  • Updated tutorial list in README (Protein_DNA_RNA_Ion_ligand BFE calculations)
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