File formats

Structure files

.gro

GROMACS structure file format format (specification, Wikipedia).

.pdb

Protein Data Bank (PDB) file format (specification, Wikipedia) is the format used for storing three-dimensional structures of proteins, nucleic acids, and complex assemblies in Protein Data Bank.

.xyz

XYZ file format (specification, Wikipedia) is simple format for storing types and positions of atoms in three-dimensional Cartesian space.