[Chimera-users] adding hydrogens and charges
meng at cgl.ucsf.edu
Sun Jan 17 19:52:43 PST 2010
> 1 how can i calculate the charges for molecular.
> to calculate the charges both for ligand and receptor
> if i want to do docking,if i must calculate charges.
> 2 how can i add hydrogen for HIS. Maybe , no exact position for HIS.
> how can i add hydrogen directly?
> thank you very much!
Use the Dock Prep tool (in menu, Tools... Structure Editing... Dock
Prep). It can do several things to prepare a structure, including
adding hydrogens and charges.
Elaine C. Meng, Ph.D.
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco
More information about the Chimera-users