a
>>>> heteronuclear 3J(1H,15N) coupling between the Ha proton and the 15N
>>>> nucleus which is 3 bonds away from Ha.
>>>>
>>>> Going back to the reason for my question, when running g_chi for a PRO
>>>> containing peptide there s
ouble check the source code.
Abil
Date: Wed, 16 Jul 2008 15:18:16 +0200
From: [EMAIL PROTECTED]
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] definition of J-couplings in g_chi
Abil Aliev wrote:
yes, i already checked gmx_chi.c (see my previous
CTED]
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] definition of J-couplings in g_chi
>
> Abil Aliev wrote:
>> yes, i already checked gmx_chi.c (see my previous message pasted below), and
>> J_NHa is for proton-proton coupling between N-H and Ca-H protons. The
>>
insists that there is J_NHa coupling for PRO ?!
Abil
Date: Tue, 15 Jul 2008 08:55:26 +0200
From: [EMAIL PROTECTED]
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] definition of J-couplings in g_chi
Abil Aliev wrote:
Justin, thanks for your response. I am merely trying to understand whether
or PRO in the J_NHa column in
chi.log as there is no proton attached to N of PRO. But g_chi insists that
there is J_NHa coupling for PRO ?!
Abil
> Date: Tue, 15 Jul 2008 08:55:26 +0200
> From: [EMAIL PROTECTED]
> To: gmx-users@gromacs.org
&g
: [EMAIL PROTECTED]
To: gmx-users@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 Ka
or PRO in the J_NHa column in
chi.log as there is no proton attached to N of PRO. But g_chi insists that
there is J_NHa coupling for PRO ?!
Abil
> From: [EMAIL PROTECTED]
> To: gmx-users@gromacs.org
> Subject: RE: [gmx-users] definition of J
omacs.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 Kar
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 Goo
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-1HaiJ_HaN JHaHb2 JHaHb3
Thank you,
Abil
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