Writing a Molecular Structure File

The write structure statement writes the current molecular structure to the specified output file. The molecular structure file (which for historical reasons is sometimes called a PSF--protein structure file) contains information that was generated by the segment statement and modified by the patch statement or the delete statement. Specifically, the molecular structure file contains the following information: atom names, types, charges, and masses; residue names and segment names; and a list of bond terms, angle terms, dihedral terms, improper terms, explicit hydrogen-bonding terms, explicit nonbonded exclusions, and nonbonded group partitions. It does not contain atomic coordinates, parameters, constraints, restraints, or any other information that is specific to effective energy terms, such as diffraction data.


Xplor-NIH 2023-11-10