[gmx-users] a problem using g_sgangle

Justin Lemkul jalemkul at vt.edu
Mon Jul 30 12:15:38 CEST 2012

On 7/30/12 5:55 AM, Za Pour wrote:
> Dear gmx users
> I am trying to analyze the results of my simulations. a system
> including one CNT+12 small molecules.I would like to know the distribution
> of angles formed by  these 12 small molecules around CNT.I have found from manual that
> g_sgangle may do that however, in the manual has been said that groups in this program
>   are defined by a number of atoms given in an index file and may be two or three atoms in
> size. but my small molecule has 60 atoms.would you please tell me is there any way I can
> solve the problem.

Your index file has to contain atoms for which an angle can be measured.  It 
can't contain all 60 atoms per molecule.  An identical question was posted just 
2 or 3 days ago; please have a look in the list archive to find the suggestions 
posted in that thread.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list