[Chimera-users] adding hydrogens and charges

[Elaine Meng]

> 1  how can i calculate the charges for molecular.
>     to calculate the charges both for ligand and receptor  
> individually.
>     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!
>

Hello,
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.

<http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/dockprep/ 
dockprep.html>

Elaine
-----
Elaine C. Meng, Ph.D.
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco