[gmx-users] definition of J-couplings in g_chi

[David van der Spoel]

Abil Aliev wrote:
> Justin, thanks for your response. I am merely trying to understand whether J_NHa refers to 15N,1H or N1H_Ca1H coupling. The same goes to other J namings used
>  
check the source code too.

> ----------------------------------------
>> Date: Mon, 14 Jul 2008 07:20:53 -0400
>> From: jalemkul at vt.edu
>> To: gmx-users at gromacs.org
>> Subject: Re: [gmx-users] definition of J-couplings in g_chi
>>
>> The manual will not spell everything out for you, but a little bit of background 
>> reading will give you the answer.  From g_chi -h:
>>
>> "...
>> (b) The NMR 3J coupling constants from the Karplus equation.
>> ..."
>>
>> The curious individual would then probably look up what the Karplus equation is, 
>> and via Google search, arrive here:
>>
>> http://en.wikipedia.org/wiki/Karplus_equation
>>
>> The answers are out there, and if you don't know what a term or parameter means, 
>> Google is usually your friend.
>>
>> -Justin
>>
>> Abil Aliev wrote:
>>> Hello,
>>>
>>> I couldnt find definitions of vicinal J-couplings used in g_chi from the online manual. These are the J-couplings listed by g_chi:
>>>
>>> J_NHa   J_HaC'   J_NHCb   J_Ci-1Hai    J_HaN   JHaHb2   JHaHb3
>>>
>>> Thank you,
>>> Abil
>>>
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>> -- 
>> ========================================
>>
>> Justin A. Lemkul
>> Graduate Research Assistant
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>>
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> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se