[gmx-users] Re: g_chi and torsional angles

Dongsheng Zhang dong at pampas.chem.purdue.edu
Thu Dec 1 18:01:30 CET 2005


We can't say that the calculation of Phi ans Psi in g_chi is wrong
because the definition of Psi and Phi in g_chi command is different from
that in g_rama command. I have checked the the calculation in g_chi by
hand using my own code and it is correct as long as using that
definition (check the help menu).  However, I think it is nice to keep
the definition consistent if David can make a change in the coming

> Message: 6
> Date: Thu, 01 Dec 2005 10:11:26 -0600
> From: Sandor Lovas <SandorLovas at creighton.edu>
> Subject: [gmx-users] g_chi and torsional angles
> To: gmx-users at gromacs.org
> Message-ID: <1133453486.27411.24.camel at bif1.creighton.edu>
> Content-Type: text/plain
> Few days ago there was a discussion about the omega angle calculated by
> by the g_chi
> program and David van der Spoel pointed out that the definition of the
> omega
> angle is wrong in 3.3. I think the phi and psi angles are wrongly
> defined as well. If you
> compare the angles given by "g_rama" and by "g_chi -rama" you'll see
> that the phi
> and psi angles by the latter program are also wrong.  
> Bye,
> Sandor
Dongsheng Zhang <dong at pampas.chem.purdue.edu>

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