Next: Ordinary Usage
Up: NAMD 2.10 User's Guide
Previous: GROMACS force field parameters
Creating PSF Structure Files
The psfgen structure building tool consists of a portable library
of structure and file manipulation routines with a Tcl interface.
Current capabilities include
- reading CHARMM topology files
- reading psf files in X-PLOR/NAMD format
- extracting sequence data from single segment PDB files
- generating a full molecular structure from sequence data
- applying patches to modify or link different segments
- writing NAMD and VMD compatible PSF structure files
- extracting coordinate data from PDB files
- constructing (guessing) missing atomic coordinates
- deleting selected atoms from the structure
- writing NAMD and VMD compatible PDB coordinate files
We are currently refining the interface of psfgen and adding
features to create a complete molecular building solution.
We welcome your feedback on this new tool.