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BALL-Project / ball

The Biochemical Algorithms Library
GNU Lesser General Public License v2.1
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Hydrogens are missing #192

Closed anhi closed 9 years ago

anhi commented 9 years ago

Reported by akdehof on 14 Nov 39270565 07:33 UTC When loading a protein into BALLView all hydrogens are missing.

anhi commented 9 years ago

Commented by akdehof on 25 Apr 39270602 12:00 UTC In general, hydrogens are not contained in pdb files as they can hardly be meassured by x-ray crystallography. Hydrogens can be added in BALLView by highlighting the protein's system and clicking "Build"-->"Add Hydrogens". Note that the positions of the added hydrogens are kind of random. To get more reliable atom positions for the added hydrogens, select all added hydrogens (e.g. using the SMARTS-matcher "element(H)") and run an energy minimization by clicking "Molecular Mechanics"-->"Energy Minimization".