[gmx-users] definition of J-couplings in g_chi
armi510 at live.co.uk
Mon Jul 14 13:27:33 CEST 2008
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
> 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:
> The answers are out there, and if you don't know what a term or parameter means,
> Google is usually your friend.
> Abil Aliev wrote:
>> 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,
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> Justin A. Lemkul
> Graduate Research Assistant
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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