[gmx-users] conformation tensor

[Dallas Warren]

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
nail.


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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