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[ESPResSo-users] Tabulated angle potential in Espresso

From: Javier Ramos
Subject: [ESPResSo-users] Tabulated angle potential in Espresso
Date: Thu, 15 Dec 2011 10:40:15 +0100
User-agent: Mozilla/5.0 (X11; U; Linux x86_64; en-US; rv: Gecko/20110921 Thunderbird/3.1.15

Dear Espresso users,

I am trying to use a tabulated angle potential (variant 2 in the section 5.3.7 of the user guide). I have two questions.

i) Does the angle potetial zero corresponds to the polymer is this position: (p1)-(p2)-(p3)? ii) It is not clear for me which is the scaled length that I need to use for the forces. Following the explanation in the non-bonded tabulated potential I am assuming that the second column has to be built as F(theta) = - Vprime(theta) / theta where Vprime is the derivate of V(theta) respect to theta and theta is the angle between p1,p2 and p3 particles. is that right?

Best regards,

Dr. Javier Ramos
Molecular Structure and Properties of Polymers
Department of Macromolecular Physics
Instituto de Estructura de la Materia (CSIC)
C/ Serrano 113 bis 28006 Madrid (Spain)
Voice +34 91 561 68 00 (943112)
Fax +34 91 585 54 13

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