[phenixbb] atom vdW dictionary for Python

Pavel Afonine pafonine at lbl.gov
Sat Jul 11 12:03:43 PDT 2015

Hi Dave,

this is what's used in cctbx for mask calculation:



On 7/11/15 02:10, David Shin wrote:
> Hi -
> I'm writing a Python script to measure the volume of pockets within 
> protein structures - plus extra bells and whistles... thus a custom job.
> I was wondering just for speed, if someone could point me to values 
> for van der Waals radii that are somewhat agreed upon for protein 
> atoms, or if there is some dictionary already made that someone could 
> point to that resides in phenix or some other structural biology 
> package that would be ok for me to copy/use.
> Thanks,
> Dave

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