Closed ctk3b closed 7 years ago
LAMMPS appears to enforce integers for charmm style dihedral angles but not the UB terms.
Also adds a group summarizing all angle energies to the output table for GROMACS and LAMMPS.
TODO: proper angle summaries for other parsers
LAMMPS appears to enforce integers for charmm style dihedral angles but not the UB terms.
Also adds a group summarizing all angle energies to the output table for GROMACS and LAMMPS.
TODO: proper angle summaries for other parsers