Flexible docking code

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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.

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.