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Does anyone know of any program that can generate inter-proton distance restraints from an X-ray structure? I was able to use Molmol to generate dihedral angles. MolMol can also generate inter-atom distances, however, I could not figure out how to just generate 1H-1H distances. I have a total of 50,000 inter-atom distance (H-H, C-O, C-N...all types).

Any help is highly appreciated.


asked Apr 24 '11 at 10:48

Wenjin%20Wu's gravatar image

Wenjin Wu

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You can still use molmol, but first you have to select only protons (SelectAtom '@H*'). Then you can calculate distances by CalcDist.



answered May 07 '13 at 05:33

Josef%20Chmelik's gravatar image

Josef Chmelik

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