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
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
