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