[gmx-users] Thanks Kia

[Raj Badhan]

Thanks for the suggestions Kia, I shall try this.

> Hi Raj
> 
> Have u used g_helix, sounds as if it could be useful. Two output files are 
> phi.xvg and psi.xvg. make sure u have an index file with ur peptide isolated. 
> The out put is average phi/psi angles for the whole peptide over the course of 
> ur sim. 
> 
> best of luck
> 
> Kia
> 
> > > > On Sat, 2004-01-17 at 18:46, Raj Badhan wrote:
> > > > > Dear All,
> > > > > I've tried many option within gromacs to get what i want, and i'm 
> > > > > confused to bits now.
> > > > > I want to calculate the Phi/Psi angles average over a certain time.
> > > > > I need these to be in one file and not for the program to calculate 
> > > > > the Phi/Psi angles for every amino acid.
> > > > 
> > > > if you just want specific phi/psi for a few residues than you can make
> > > > an index file for your angles and then use g_angle.
> > > > 
> > > > > I've tried g_chi/g_angles/g_dih etc. and no luck.
> > > > > Hope someone could offer some help with this!!!
> > > > > Many thanks
> > > > > Raj Badhan
> > > > > Postgraduate researcher
> > > > > School of Pharmacy and Pharmacetical Science
> > > > > The University of Manchester
> > > > > Manchester, UK.
> > > > > _______________________________________________
> 
> 
> ******************************************************************************
> Kia Balali-Mood
> Laboratory of Membrane Biophysics
> Division of Pre Clinical Veterinary Sciences
> University of Edinburgh
> College of Medicine & Veterinary Medicine
> The Vet School
> Summerhall
> Edinburgh, EH9 1QH
> Tel. +44 (0)131 650 6142
> Fax. +44 (0)131 650 6576
> leaflet.vet.ed.ac.uk
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Raj Badhan
Postgraduate researcher
School of Pharmacy and Pharmacetical Science
The University of Manchester
Manchester, UK.