[Users-list] volsurf

[Gianluca Sforna]

amit wrote:
> I am trying to analyse grid .kont file through VolSurf.
>  Wheneve I importing  .kont file in volsurf the PCA loading and scoring
> gives no graph...
> but when I used to calculate the interaction fields of GRID from VolSurf
> directly .. the PCA graph is showing...

I am not sure what you mean. However, please note that (though
supported) importing from kont files is not recommended since some
descriptors are computed from the original structure (see my previous
answer)

> 
> One more question ... How can  I will calculate the grid interaction
> energies from VolSurf directly for a particular region of a big protein
> because I am not getting any options for displaying any grid cage in
> volsurf.

There is not such a function because VolSurf is specifically designed to
work with small (drug like) molecules (and it will give you an error if
you try to import a big molecule).

The right MD tool for working on proteins is GRID.