[gmx-users] g_hbond

[Justin A. Lemkul]

Nilesh Dhumal wrote:
> Hello,
> 
> How can I add chlorin atom as a acceptor in g_hbond.
> 

Either modify the source code (the search_acceptors routine in gmx_hbond.c) or 
make a dummy structure/topology that lists the Cl atoms as O.  The program 
searches for acceptors by atom name only (O and/or N if using -nitacc), so you 
can probably trick it into thinking that's what they are.

-Justin

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

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

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