Re: [ESPResSo-users] LJ anisotropic potential

[Tristan Bereau]

Hi Damian,

Can you have a look at this document page 26:

http://www2.mpip-mainz.mpg.de/~bereau/public/thesis.pdf

and see if that helps?

Best,

Tristan

On Tue Jan 20 2015 at 10:00:32 PM Damian <address@hidden> wrote:

Hello guys!

 

I’m trying to modify the code for the Lennar-Jones anisotropic potential (LJangle.cpp,hpp) but I can’t get how the gradient of potential is implemented, I mean

 

The potential is in the form U(r,theta1,theta2)=  dU/dr *  r_unitary + dU/dtheta1 * theta1_unitary + dU/dtheta2 * theta2_unitary

 

And I can’t figure it out how the vectors theta1_unitary and theta2_unitary were calculated.

 

Thanks in advance.