[gmx-users] conformation tensor

Dallas Warren dallas.warren at monash.edu
Sun May 3 10:08:29 CEST 2020

gmx distance -oxyz ?

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a

On Fri, 1 May 2020 at 16:23, Alex <alexanderwien2k at gmail.com> wrote:

> Dear all,
> I like to calculate the conformation tensor for a mass of a short polymer.
> The conformation tensor is defined as c_ij = 3* (<Re_i * Re_j> /
> <(Re_bulk)^2>), in which Re_i and Re_j are the Cartesian components  of the
> Re as the end-to-end vector. Several gmx options are available to calculate
> the end-to-end distance but not the end-to-end vector.
> I wonder if there is a gmx tool to either directly calculate to
> conformation tensor or the end-to-end vector to extract the x and y
> directions of that vector later on?
> Thank you
> Alex
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