showsphere

Authors: Stuart Oatley, Elaine Meng, Daniel Gschwend

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 is not in qcpe ms format (see the documentation on reformatms on page 95 for further details); 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 . 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.

UC Regents 1998
Top / Up / Previous / Next