[gmx-users] Phi/Psi

David spoel at xray.bmc.uu.se
Sat Jan 17 19:21:01 CET 2004

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.
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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