[gmx-users] g_saltbr

[Justin A. Lemkul]

simon sham wrote:
> Hi,
> I am curious how the donor and acceptor atoms are picked with g_saltbr.
> For examples, with Asp, it picked CG instead of the two ODs, and with 
> LYS, it picked  CE instead of NZ. Why?
> 

g_saltbr does its searching based on charge groups.  Looks like its deciding its 
labels based on the first charged atom in a given charge group, but you can go 
into the code to be sure.

-Justin

> Thanks for your help in advance.
> 
> Simon Sham
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================