r.k.badhan at stud.man.ac.uk
Sat Jan 17 19:40:01 CET 2004
I'm actually interested in plotting the whole of my system, every
residue but as one file, as opposed to 463 files!!1
> 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.
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> David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
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School of Pharmacy and Pharmacetical Science
The University of Manchester
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