[gmx-users] (no subject)
spoel at xray.bmc.uu.se
Wed Jul 3 20:54:45 CEST 2002
On Wed, 2002-07-03 at 20:12, Nguyen Hoang Phuong wrote:
> Hi Ernesto,
> I think you can use the g_angle program with the option - ov and defining
> the index file angle.ndx containing the dihedral angle which you want
> to compute e.g,
> [ dihedral]
> i j k l
This will work selectively if you just want a few. If you want'em all
> On Wed, 3 Jul 2002 ernesto at biof.ufrj.br wrote:
> > Hello everybody,
> > I want to know how to compute the sidechain dihedral angles as a function of
> > time. The g_chi program calculates the dihedral autocorrelation functions and
> > I'm only interested in the dihedral values as a function of time. I have tried
> > to run the program without the option -c, but the program stops and asks for
> > the ".gro" file. I have also tried to use the
> > g_chi using the maxchi option but the result is the same.
> > g_dhi program doesn't resolve my problem.
> > Do I have to put a special input parameter to get what I need?
> > If anybody can help me, I would appreciate the information.
> > Thanks in advance.
> > Ernesto.
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Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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