Re: using colvars for bending modulus?

From: Jérôme Hénin (
Date: Wed Jul 27 2011 - 01:29:59 CDT

Hi JC,

I'm not very familiar with this, but isn't curvature a local property?
Here you want a kind of mesoscopic measurement on the whole chain, so
if the chain twists, it gets complicated. My best guess for a simple
yet relevant quantity is the angle between three groups, two ends and
the center of the chain.


On 26 July 2011 22:43, JC Gumbart <> wrote:
> Has anyone considered how to use a collective variable to measure a PMF as a function of radius of curvature for a polymer?  I thought about something like a combination of angle terms between successive links, but it wouldn't necessarily stay planar.
> Thanks!
> JC

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