[Dock-fans] inquiry about DOCK

Terry Lang terry at cgl.ucsf.edu
Fri Oct 6 08:30:20 PDT 2006

Dear Wenjunli,

     There could be a number of reasons why you are not getting an 
answer.  The first thing I would check is to make sure that the 
install/test directory compiles completely.  To check this, enter the 
install/test directory and type "make".  Once the test is complete, type 
"make clean".  There will be a few significant figure differences in the 
check output because you are using a Windows environment, but there 
should not be any errors that suggest any of the calculations did not 
complete.      The next thing to test is whether the tutorials, located 
in the tutorials directory, is working completely.  Check the 
ligand_sampling_demo to make sure the calculations complete.  While you 
are performing this, I would also recommend also looking at the 
tutorials on the web site, which correlate with the calculations that 
you are running.     
        If you continue to have problems, please send your dock input 
file so I can make more suggestions.


李雯君 wrote:

>Dear Sir:
>  Recently, I met some difficiculties when running dock6.exe. After I input
>d:/dock6/bin/dock6 -i anchor_and_grow.in the cygwin would appear reading the
>energy grid from grid.nrg and one hour later there were no docking resaults
>output, such as Grid Score, vdw and es. I felt hard to figure out the problem and
>need your help.If necessary I will mail my grid.nrg and other files to you. My
>ligand is ATP and receptor is glycerol dehydratase reactivase (PDBcode:1NBW).They
>both have been added charge and hydrogen.Hoping for your constructive advice.Thank
>                                                    your sincerely
>                                                       Wenjunli
>Dock-fans mailing list
>Dock-fans at docking.org

P. Therese Lang
Kuntz and James Labs
UCSF--Chemistry and Chemical Biology
Phone: (415)476-3986


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