#9 Grid Scoring Option

[Scott Bembenek]

I am looking to speed up rDock when doing an HTVS.

I understand that one way to do this (in addition to doing a multistage
run, and holding the receptor fixed) is to use the grid-based scoring
function.

I'm not clear how to implement this actually. Currently, I am using:

rbdock -i input_ligand.sd -o ligand_docked -r rdock.prm -p dock_grid.prm -n 20

However, this results in the error:

RBT_INVALID_REQUEST at ../src/lib/RbtVdwGridSF.cxx, line 54
Vdw grid scoring function does not support multiple receptor conformations
or flexible OH/NH3 groups yet

I don't understand this since the receptor is fixed by default and I have
not change this option. And to be sure, I did set RECEPTOR_FLEX to 0.0 in the rdock.prm -- still no luck.

I did calculate the needed grids, rdock_vdw1.grd and rdock_vdw5.grd via
rbcalcgrid but am unclear how to actually use them -- which could be part
of the problem.

Any help would be appreciated!