Showsphere: Difference between revisions
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Showsphere | |||
AUTHORS: Stuart Oatley , Elaine Meng , Daniel Gschwend | |||
USAGE: showsphere [< input.in] | |||
DESCRIPTION | |||
Showsphere is an interactive program; it produces a PDB-format file of sphere centers and an MS-like file of sphere surfaces, given the sphere cluster file and cluster number. The surface file generation is optional. The user may specify one cluster or all, and multiple output files will be generated, with the cluster number appended to the end of the name of each file. The input cluster file is created using sphgen (see sphgen). Showsphere requests the name of the sphere cluster file, the number of the cluster of interest, and names for the output files. Information is sent to the screen while the spheres are being read in, and while the surface points are being calculated. If the input parameters are known, they can be listed in an input file and piped into the program. | |||
[[Category:Software]] | |||
[[Category:Docking]] | |||
Latest revision as of 04:24, 14 February 2014
Showsphere
AUTHORS: Stuart Oatley , Elaine Meng , Daniel Gschwend
USAGE: showsphere [< input.in]
DESCRIPTION
Showsphere is an interactive program; it produces a PDB-format file of sphere centers and an MS-like file of sphere surfaces, given the sphere cluster file and cluster number. The surface file generation is optional. The user may specify one cluster or all, and multiple output files will be generated, with the cluster number appended to the end of the name of each file. The input cluster file is created using sphgen (see sphgen). Showsphere requests the name of the sphere cluster file, the number of the cluster of interest, and names for the output files. Information is sent to the screen while the spheres are being read in, and while the surface points are being calculated. If the input parameters are known, they can be listed in an input file and piped into the program.