[Dockdev] Dock 5.2 Query

[Terry Lang]

Dear Parinay,

         If you are just doing this for time series purposes, using 
continuous docking will take a substantial amount more time than the grid 
based.  You can also DOCK a large library of small molecules, which is what 
the mpi distribution is intended for.

Terry


At 08:17 AM 6/28/2005, parinay wrote:
>Friends,
>
>The current dock 5.2 dock5 binary with mpich , run through
>demo scripts , is taking very less amount of time on NUMA servers.
>
>The time taken by the different runs varies from
>
>1-processors -0.54 seconds to
>8- processors-14.02 seconds.
>
>This is obvious that the workload with current parameter files is not
>substantial.
>
>Can you people , point me / forward me all essential files as inputs for
>dock5 , which will give substantial workload ?
>
>Sorry for cross-posting to multiple lists.
>
>
>thanks in advance and best regards,
>parinay
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P. Therese (Downing) Lang
Kuntz and James Labs
UCSF - CCB Graduate Program
Phone:  (415)476-3986