Re: [phenixbb] van der Wall's radii

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 mailto:[email protected]> 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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