
From:  Tristan Bereau 
Subject:  Re: [ESPResSousers] LJ anisotropic potential 
Date:  Wed, 21 Jan 2015 08:52:45 +0000 
Hello Tristan.
I’ve revised your thesis and it gives me a better undersatnding on the therms the force relies, but I still don’t get how the therms into the brackets were calculated, I suppose that for every angular the therms in brackets is the _expression_:
{_expression_ in brackets} = sin(theta_jik)*theta_jik_unitary
{_expression_ in brackets} = sin(theta_ikn)*theta_ikn_unitary
I can’t figure the system reference to obtain these therms.
If you can give me another hint I would be marvelous!
Thanks for your time!!!
From: Tristan Bereau [mailto:address@hidden]
Sent: martes, 20 de enero de 2015 03:37 p.m.
To: Damian; address@hidden
Subject: Re: [ESPResSousers] LJ anisotropic potential
Hi Damian,
Can you have a look at this document page 26:
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 LennarJones 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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