[Dock-fans] Increasing grid space

John J. Irwin jji at cgl.ucsf.edu
Tue May 12 05:42:03 PDT 2009


The grid spacing is actually grid point per angstrom.
you can see that in solvmap.f (look for perang)
Default 2. if less than 2 is reset to 2.
not recommended to change it.
the only other value we would consider is 3.
ok, maybe 4.

Francesco Pietra wrote:
> Hi:
>
> I tried to increase the grid space in 'solvgrid' INRDSL with dock6
> from 0.33 (where "the maximum number of grid points exceeded") to
> either 0.36 (same error) or 0.45, 0.66, 0.70.
>
> In thelast three cases the error was
>
> at line 139 of chemgrid.f (unit = 1, file 'INRDSL')
> Fortran runtime error: bad real number in item 1 of list input
>
>
> The mentioned line 139 is 'read(1,*)pcon,ccon
>
> as shown below.
>
>
>
>  grdcut=int(cutoff/grddiv + 1.0)
>       read (1, *) pcon, ccon
>       write (2, *) 'distances defining bumps with receptor atoms:'
>       write (2, '(A21, F5.2)') 'receptor polar atoms ', pcon
>       write (2, '(A22, F5.2)') 'receptor carbon atoms ', ccon
> =========
> Running 'make test' no errors came out.
>
> 'chemgrid' was run with 0.7A grid space.
>
> I understand that i should learn some Fortran. For the time being,
> thanks for help.
>
> francesco pietra
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