Contents
Release 98.0, December 1998
List of Tables
1. Current File Formats
- Version 98.0, December 1998
- Sequence Alignment Files (.align)
- Sample .align File
- Cartesian Coordinate Archive File (.arc)
- Sample .arc File
- Cartesian Coordinate File (.car)
- File Header
- Coordinate Section Header
- Periodicity Records
- Coordinate Section
- Sample .car Files
- Output Coordinate File (.cor)
- Elements Data File (elements.dat)
- Comment Record
- Element Record
- Bond Record
- Free-Format Files (.frm)
- Fields
- Format Descriptions
- Fractional Coordinates
- Atom Creation vs. Referencing Existing Atoms
- Sample Free-Format Files
- Standard Graph Definition File (.grf)
- Sample Graph Definition File
- Hessian Files (.hessian, .hessianx, .xhessian)
- Sample .hessian FIle
- Dynamics Trajectory History Files (.his and .fhis)
- Special Information for the Discover 2.9.x Program
- Special Information for the Discover 98.0/3.0.0 Program
- Layout Template File (.ltpl)
- Sample Layout Template File
- Exclusion Shell File (.ludi_pseudo_protein, fort.12)
- Molecular Data File (.mdf)
- Header Record
- Comment Record
- Topology Section
- Symmetry Section
- End Record
- Sample .mdf Files
- Molecular Structure File (.msf)
- Brookhaven Protein Databank File (.pdb)
- Reading PDB Files
- Writing PDB Files
- X-PLOR Coordinate File (.pdbx)
- NMR Peak Intensity/Integral (.pks)
- Description of Sections
- Sample .pks File
- Pseudoatom Library (.plb)
- Description of Sections
- Sample .plb File
- Proton Chemical Shifts (.ppm)
- Description of Sections
- Sample .ppm File
- Dynamics Scratch File (.pre)
- Protein Bond Angle Table (pro_angle.dat)
- Description of Sections
- Sample pro_angle.dat File
- Protein Bond Length Table (pro_bond.dat)
- Description of Sections
- Sample pro_bond.dat File
- NMR Project (.proj)
- Description of Sections
- Sample .proj File
- Insight Protein Miscellaneous Properties Table (pro_misc.dat)
- Description of Sections
- Sample pro_misc.dat File
- X-PLOR Molecular Structure File (.psf)
- Residue Library (.rlb)
- Portion of Insight's Residue Library
- Version Number
- Header Card/First Line of a Residue
- Atom Cards/Second and Following Lines of a Residue
- Terminal Card/EOF Last Line of Residue Library
- Specific Format for Insight's Residue Library
- Distance, Torsion, Chiral, and NOE Volume Restraints (.rstrnt)
- Description of Sections
- Sample .rstrnt File
- Residue Topology File (.rtf)
- Torsion File (.scs_tor)
- Format of the Torsion File
- Description of Sections
- Sample .scs_tor File
- Binary Torsion File (.xdr_tor)
- Structure Data File (.sd )
- Amino Acid Sequence Files (.seq)
- Sample .seq File
- Subset Definition File (.sub)
- Sample Subset Definition File
- Table Files (.tab)
- Sample .tab File
- Graph Data Files (.tbl)
- Sample Graph Files
- User File (.usr)
2. Classic File Formats
- Cartesian Coordinate File (.car, .cor)
- Molecular Data File (.mdf)
- Format of the Molecular Data File
- Cartesian Coordinate Archive File (.arc)
Last updated January 4, 1999.
Copyright © 1998, Molecular Simulations, Inc. All rights
reserved.