[gmx-users] Re: gmx-users Digest, Vol 55, Issue 11

[Thomas Schlesier]

Yes, if I type g_hbond i get the default values, but there is no
information why these values are so. I think these values come from
experiments or calculations and so there would be probably an paper or
so... I mean why is the default angle 30° and not 35° or 45° or else?
Hope my question is know clearer.

Thomas

> Message: 2
> Date: Mon, 03 Nov 2008 18:14:31 +0100
> From: "Xavier Periole" <X.Periole at rug.nl>
> Subject: Re: [gmx-users] question about default parameter for g_hbond
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <web-97817513 at mail3.rug.nl>
> Content-Type: text/plain;charset=iso-8859-15;format="flowed"
>
> On Mon, 3 Nov 2008 17:59:33 +0100
>   Thomas Schlesier <schlesi at uni-mainz.de> wrote:
>   
>> Hi all,
>> does somebody know from where the default parameters for g_hbond (angle
>> Acceptor-Hydrogen-Donor = 30? ; distance Acceptor-Donor = 0.35nm) are?
>> I found nothing in the manual about that.
>>     
> If you type g_hbond -h the default values are indicated.
>   
>> Thomas
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>
> -----------------------------------------------------
> XAvier Periole - PhD
>
> - Molecular Dynamics Group -
> NMR and Computation
> University of Groningen
> The Netherlands
> -----------------------------------------------------
>   
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