[gmx-users] Re: gmx-users digest, Vol 1 #851 - 7 msgs

[David]

On Sat, 2003-06-28 at 03:02, Swetha Vijayakrishan wrote:
> hi
> 
> as per your suggestion i tried using the -X option with g_chi.but there
> seems to be an error.
> 
> this is what i get :
> 
> Fatal error: GROMACS compiled without MOTIF support - can't use X
> interface
> 
> any other suggestions??
Hm, recompile with motif might be one option (may have to install either
motif or lesstif).

Alternatively
g_chi -h 
will show you all the possible options and the help text. You may want
option -all



> 
> thanks
> 
> swetha
> 
> *******************************************************************************
> 
> 
> Swetha Vijayakrishnan
> 
> Project Assistant
> C/O Dr.Shekhar.C.Mande
> Centre for DNA Fingerprinting and Diagnostics(CDFD),
> ECIL Road,Nacharam,
> Hyderabad - 500076
> 
> Phone:: Direct: 91-040-7171442
>         Indirect: 91-040-7151344/46/47/56 (lab extn 1400)
> 
> Fax  :: 91-040-(7155479-7155610>
> 
> Email:: swetha at cdfd.org.in
>         swethasenorita at yahoo.com
> 
> 
> On Fri, 27 Jun 2003 gmx-users-request at gromacs.org wrote:
> 
> > Message: 6
> > Subject: Re: [gmx-users] phi vs time plot
> > From: David <spoel at xray.bmc.uu.se>
> > To: gmx-users at gromacs.org
> > Organization:
> > Date: 27 Jun 2003 09:56:37 +0200
> > Reply-To: gmx-users at gromacs.org
> >
> > On Fri, 2003-06-27 at 21:21, Swetha Vijayakrishan wrote:
> > > hello all,
> > >
> > > in order to get the phi/psi plot as a function of MD run time for a
> > > particular residue i tried to use g_chi,but was not successful.
> > > can someone please tell me the exact format of the input.
> > >
> > > i had given the following input.
> > >
> > > g_chi -c a.pdb -f b.pdb -o o.xvg
> >
> > try adding -X option
> > >
> > > this calculates the b factors,phi,psi,omega as a function of residue
> > > number.
> > >
> > > but instead if i want to calculate the phi-psi angles of only say the 6th
> > > residue, what should i add in the input line so that my final xvg as the X
> > > axis as time and the Y axes as phi/psi angles.
> > >
> > > thanks
> > >
> > > swetha
> 
> > --
> > Groeten, David.
> > ________________________________________________________________________
> > Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
> > Husargatan 3, Box 596,  	75124 Uppsala, Sweden
> > phone:	46 18 471 4205		fax: 46 18 511 755
> > spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
> > +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++