Flexible docking code: Difference between revisions
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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. | 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. | |||
Revision as of 18:12, 22 July 2010
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.