Re: [ccp4bb]: Grasp/electrostatic surface

[lothar esser <lesser@helix.nih.gov>]

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***


> ***  For details on how to be removed from this list visit the  ***
> ***          CCP4 home page http://www.ccp4.ac.uk         ***
>
>
> I'm trying to calculate an electrostaic potential surface, and Grasp
> seems not to take more than about 13100 atoms. is there any way of
> increasing this? Or are there other programs which will calculate an
> electrostatic surface for large molecules?
>
> 	      Phil


Dear Prof. Evans,

  it is possible. You can either put a .init_grasp file in your local
directory or in the path to which the env. variable $GRASP points.
The file may contain this:

VERTEXMAXIMUMPERBUILD=1500000
MAXIMUMATOMSPERPDB=100000

I guess it is clear what these variables mean. I believe however you
need to use at least Grasp 1.3.6 possibly 1.2.5 not 1.0.4.

Hope this helps.

Lothar.