[gmx-users] calculation of total no of hydrogen bond present in the system

[Erik Marklund]

Dear Rahman,

I replied to this question yesterday. Please check the archives.

Kind regards,
Erik

> On 24 Jun 2015, at 11:13, MOHD HOMAIDUR RAHMAN <rahmanhpu at gmail.com> wrote:
> 
> Dear All Gromacs users
> 
> I am try to calculate total no of hydrogen bond present in a system. For
> that I am using gromacs 5.0.2 (gmx hbond ). The problem is that I am unable
> to specify donor and acceptor during input. I am using Amber coordinate and
> topology file that is converted to gromacs topology and coordinate through
> acpype.py. Now how to specify no of donor and acceptor for water molecules.
> 
> Total 350 water molecules is there in my system . So there should be two H
> bond donor and two H bond acceptor, but during calculation it is showing
> 350 donor and 350 acceptor.
> 
> Thanks
> Rahman
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