Flexible docking code: Difference between revisions
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do_sph.csh: generates the dummy atom low dielectric sphs for all | do_sph.csh: generates the dummy atom low dielectric sphs for all | ||
the other grid generation. | the other grid generation. | ||
[[Category:Docking]] | |||
[[Category:Tutorials]] | |||
Latest revision as of 03:39, 14 February 2014
This is a page to document the old flexible docking / flexible water scripts and will hopefully include a guide on how to use the new features as they are incorporated back into the canonical DOCK 3.5.54.
INV.crg is the invariable part of the receptor (like rec.crg minus the variable parts)
glu*.crg is the variable part
the IN* files are the same except they have the file extension .tpl the grid generation scripts all start with do_*.csh, i.e. do_chemgrid.csh
the OUT* files are the same
do_sph.csh: generates the dummy atom low dielectric sphs for all the other grid generation.