[gmx-users] Surface roughness

Erik Marklund erik.marklund at chem.ox.ac.uk
Thu Aug 13 22:48:09 CEST 2015


How do you define surface roughness to begin with? Fractal dimension has been used in the past to look at the “crumpledness” of biopolymers. Several runs of gmx sasa can be used for that.

Kind regards,

> On 10 Aug 2015, at 18:09, gozde ergin <gozdeeergin at gmail.com> wrote:
> Hi all,
> Is there a tool to calculate the surface roughness in Gromacs?
> I have five different organic surfaces run in NVT ensemble and I would like
> to estimate their roughness.
> Thanks in advance.
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