[Dock-fans] Problem with the DOCK 6.2 solvent_scoring_demo

[Scott Brozell]

Hi,

On Fri, 10 Apr 2009, Vidana.Epa at csiro.au wrote:

>            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?
>

I do not know.  We'll add this to the to-do list.
Can you send more details?
Have you tried parameters/chemgrid/prot.table.ambcrg.ambH ?

Thanks for the report.
Scott