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.