File tools: GROMACS geometry

See examples in ReadGRO.mw

Procedures

• ReadGRO(filename,/output,elements,notelements,{printout}) read GROMACS-file (atom types are added as 3rd element), where
  • output::string:="a" "a" - atoms, "b" - box, "B" - box as string, "d" - description, "f" - full record, "r" - rest of lines,
  • elements::set(string):={} considered as elements (overrides notelements, useful for unusual entries such as "SI"),
  • notelements::list(string):=["Ba","Ca","Na","Nb","Pb","Sb"] not considered as elements.