Kuntz Home /
DOCK Home /
DOCKumentation Contents /
Accessories
showprobe
Elaine Meng
showprobe is an interactive program that allows visualization of theinteraction energy of a probe according to the grid calculated in
chemgrid, using any graphics program that can display PDB format and
color atoms according to their temperature factors. The user is interactively
asked for the prefix name of the grid, the van der Waals type of the probe atom
(an integer; see vdw.parms.amb in the parms subdirectory), the van der Waals
parameter file (e.g., vdw.parms.amb), the point charge on the probe
atom, the maximum (least favorable) energy for a point to be written out, the
desired spacing of points in the output file, and the name of the output file.
All of the grid files (chemgrid_file_prefix.bmp,
chemgrid_file_prefix.esp, and chemgrid_file_prefix.vdw) are used;
points that "bump" with receptor atoms or that have an interaction energy above
the maximum specified are not written out. The output is in PDB format with
interaction energies written in the temperature factor column, and TER cards
separating the points.
Curator: Daniel Gschwend, gschwend@cgl.ucsf.edu (rev. 1 September 1995)