Deformations under constant strain rates

From: Andrea Diaz (jd2006_at_latinmail.com)
Date: Mon May 14 2007 - 12:28:18 CDT

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Dear all,

I have a regular protein system, 3392 atoms, and I need calculate the response of the system under shear stress; also, the bulk modulus, failure and compressibility of the system. I would like to analyze the Deformations under constant strain rates.

I have found some works in the literature were have been evaluated some of this properties using SMD, but in my understanding I do have to fix some atoms of the system to apply the forces and it is undesirable for constant strain proposes.

My question is: Is there any way to define the strain tensor that I want to apply??

Is the command StrainRate in the Nose-Hoover langeving piston in some way useful??

I really appreciate all the suggestions,

Andrea
PhD Student
Texas A&M University

Día de la Madre: Convierte su día en algo muy especial http://pan.starmedia.com/especiales/diadelamadre07/

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