[gmx-users] Residual Fraction with respect to coordinate

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 31 06:04:19 CET 2012

On 31/01/2012 5:30 AM, Steven Neumann wrote:
> Dear Gmx Users,
> I run the simulation of my protein attached to a surface. I want to 
> plot the dependence of my protein residues (charged, polar, nonpolar) 
> fraction (volume or mass) with respect to the coordinate - the 
> distance from the surface (specific point or a line of points). Will 
> you suggest command in Gromacs?

You'll have to assemble suitable index groups and then use a tool that 
can measure distance distributions. See manual 7.4 and 8 for clues.


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