[Dock-fans] atom types with chemgrid

Scott Brozell sbrozell at rci.rutgers.edu
Wed Sep 30 14:24:29 PDT 2009


Hi,

On Tue, Sep 01, 2009 at 12:00:28PM +0200, Suhaib Shekfeh wrote:
> 
> I tried to make new file prot.table.ambcrg.ambHnew , which includes all the
> missing hydrogen types that make me problem with chemgrid
> but then I get this messaeg :
> 
>  maximum number of atom types exceeded
>  increase parameter maxtyp
> 
> how could I increase this parameter .. is it source code parameter , which i
> need to recombile the program after it

Use the power of unix to quickly find the file:
cd dock; find . -name '*' -print | xargs grep -in 'increase parameter maxtyp'
Read the file:
./src/docktools/solvgrids/parmrec.f
Edit the source of the definition:
vi ./src/docktools/solvgrids/parmrec.h
      parameter (maxtyp=2500)
->
      parameter (maxtyp=25000)

cd install; make utils

Sorry for the slow reply; hopefully you resolved it already.
Scott


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