[phenixbb] van der Wall's radii

[Pavel Afonine]

This is what's used for bulk-solvent mask calculation:

sources/cctbx_project/cctbx/eltbx/van_der_waals_radii.py

Pavel

On 8/15/14, 12:03 PM, Nigel Moriarty wrote:
> Rituparna
>
> You can find this information in the ener_lib.cif and 
> geostd_ener_lib.cif (changes to the standard Monomer Library values to 
> match the Molprobity values). These files are in 
> $PHENIX/chem_data/mon_lib and $PHENIX/chem_data/geostd respectively.
>
> Cheers
>
> Nigel
>
>
> On Fri, Aug 15, 2014 at 10:52 AM, Rituparna Sengupta 
> <rsengupta at wisc.edu <mailto:rsengupta at wisc.edu>> wrote:
>
>     Hi!
>
>     I'm new to the list. This might be a naive question to ask, but
>     I'm looking for information about the set of van der Waal's radii
>     popular with most protein crystallographers. Is there a certain
>     list that phenix uses for building from the x-ray structures. If
>     so, where can I find it. I shall be grateful for any thoughts or
>     inputs on this.
>
>     Thanks,
>     Ritu
>
>
>
>     Rituparna Sengupta
>
>     Graduate Student
>     Biophysics Graduate Program
>     Record Lab
>     Department of Biochemistry
>     Biochemical Sciences Building
>     University of Wisconsin-Madison
>
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>
>
>
> -- 
> Nigel W. Moriarty
> Building 64R0246B, Physical Biosciences Division
> Lawrence Berkeley National Laboratory
> Berkeley, CA 94720-8235
> Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
> Fax   : 510-486-5909       Web  : CCI.LBL.gov <http://CCI.LBL.gov>
>
>
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