[gmx-users] g_dih

[David van der Spoel]

Mark Abraham wrote:
> David van der Spoel wrote:
>> vincenzo venditti wrote:
>>
>>> dear all,
>>> there is a way to calculate the value of a dihedral angle formed by 
>>> the centers of mass of 4 different groups of atoms using gromacs tools?
>>
>>
>> g_angle -d
> 
> My 3.3 g_angle doesn't recognize a -d flag and there's nothing I can see 
> in the manual or man pages to suggest that it does this task.
I meant

g_angle -type d

but misread your email. It doesn't doe the center of mass stuff. You can 
get those from g_traj though, but have to do the dihedral yourself then.
> 
> Mark
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. 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://folding.bmc.uu.se
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