[gmx-users] g_saltbr

Justin A. Lemkul jalemkul at vt.edu
Tue Apr 12 01:32:22 CEST 2011

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.


> Thanks for your help in advance.
> Simon Sham


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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