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Re: [ESPResSo-users] LJ anisotropic potential

From: Tristan Bereau
Subject: Re: [ESPResSo-users] LJ anisotropic potential
Date: Tue, 20 Jan 2015 21:36:35 +0000

Hi Damian,

Can you have a look at this document page 26:

and see if that helps?


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.


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