Running QikProp from the Command Line

To run QikProp from the command line, enter the command:

qikprop [options] input-file

QikProp accepts the standard Job Control options, and the common options -LOCAL, -WAIT, and -HELP. These options are described in Running Jobs From the Command Line. For a description of the QikProp command line options, see qikprop Command Help or run the command with the -h option. For general information on running jobs from the command line, see Running Schrödinger Applications from the Command Line.

QikProp input must be a file containing the 3D structure (x, y, and z coordinates and atomic numbers) of one or more molecules. The following formats are accepted:

• Maestro files, uncompressed or compressed (.mae, .maegz, .mae.gz)
• MDL mol files, also known as 3D SD files, uncompressed or compressed (.mol, .molgz, .sd, .sd.gz, .sdgz, .sdf, .sdf.gz, .sdfgz)
• MOL2 files
• PDB files (.pdb)

An example of each file type is provided in the directory $SCHRODINGER/qikprop-vversion/molfiles. In addition, this subdirectory contains the mol files for 30 common drugs.

To run a QikProp job on a remote host, use the -HOST jobcontrol option.