Tools

This revision is from 2009/01/31 06:24. You can Restore it.

Cuby comes with a set of scripts helping to prepare calculations and work with the results.

geometry_fragmentation

Script handling multiple tasks useful when preparing fragmented calculation.

geometry2xyz

Converts a file (xyz, PDB or z-matrix format, recognized by file suffix: .xyz, .pdb, .zmat) to xyz, printed to standard output. Example:

geometry2xyz geom.pdb > geom.xyz

Converts a file (xyz, PDB or z-matrix format, recognized by file suffix) to PDB, printed to standard output. Separate molecules in xyz file (detected from connectivity) are converted to numbered residues in PDB. Example:

geometry2pdb geom.xyz > geom.pdb