[gmx-users] g_hbond

Justin A. Lemkul jalemkul at vt.edu
Thu Apr 5 18:26:23 CEST 2012

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 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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