[Dock-fans] Problem with the DOCK 6.2 solvent_scoring_demo

[Vidana.Epa at csiro.au]

Hi,

            Running the solvent_scoring_demo (in the Dock 6.2 distribution tutorials section), it appears from the grid output file "OUTPARM" (in /solvent_scoring_demo/3_grid/nchemgrid_GB/), a non-integer total charge is computed for the rec.pdb (-144.488, in fact). This arises from the incompatibility of the hydrogen atom format in rec.pdb with that of the parameter file prot.table.ambcrg.ambH. Shouldn't this be corrected?

Thanks very much.

Cheers,

Vidana.



Vidana C. Epa

CSIRO,
Division of Molecular Health & Technologies,
343 Royal Parade,
Parkville, Victoria 3052,
AUSTRALIA.

tel: (61) - 3 - 9662 - 7345
fax:(61) - 3 - 9662 - 7347

email: Vidana.Epa at csiro.au

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