[gmx-users] calculation of angle between two groups

Mark Abraham Mark.Abraham at anu.edu.au
Thu Jul 26 13:40:14 CEST 2012

On 26/07/2012 8:21 PM, niaz poorgholami wrote:
> Dear gmx users
> I did the simulations of carbon nanotube+surfactant+water molecules and I
> would like to calculate probability distribution of the angle formed
> between the vector of the surfactant molecules and CNT. Is there any
> tools or programs in gromacs to do that?I have tried g_sgangle program but
> it gave me the error.any suggestion would be highly appreciated.
> Best regards

g_angle will observe angle distributions and g_analyse will post-process 
anything about their distribution that g_angle cannot. Unfortunately 
"the vector of the surfactant molecules and CNT" is not very good 
description of what you are trying to observe. g_sgangle probably does 
what you want but just reporting "it gave me the error" gives nobody the 
opportunity to help you.


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