[gmx-users] Hydrogen bond with chlorine
dhawal at squ.edu.om
Mon Feb 10 11:48:07 CET 2014
Thanks a ton, Erik. I have looked in similar questions and found similar answers to use -contact option. But it did not help. Neither for me nor for the one who has asked the question earlier.
I am trying the following command
g_hbond -f md_2ns_nopbc.xtc -s md_2ns.tpr -num hbCl-Urea.xvg -contact
This prompts me to select the groups. I select Urea and CL as my groups.
Eventually it still gives zero bonds/contacts.
However, rdf shows several CL around UREA.
Any ideas on this?
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of Erik Marklund [erik.marklund at chem.ox.ac.uk]
Sent: Monday, February 10, 2014 1:55 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Hydrogen bond with chlorine
Others have asked for this functionality before and it would make sense to implement it. However, no one is working on that at the moment and I suspect no one will on the short term since the analysis framework will be overhauled eventually. For now, you can use g_hbond -contact, which allows for atoms other than [ON] to be taken into account, but will omit the angular criterion entirely.
Erik Marklund, PhD
Postdoctoral Research Associate
Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road
On 10 Feb 2014, at 09:15, Dhawal Shah <dhawal at squ.edu.om> wrote:
> HI there,
> I have been working on simulations of Urea and Chloride based compounds. In order to analyze my results, I am trying to find hydrogen bond between urea and chlorine.
> However, I believe, g_hbond only account for O and N atom type hydrogen bonds.
> How can I find number of hydrogen bonds, if it includes chlorine atoms?
> Best Regards,
> Gromacs Users mailing list
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