[Tremolo-users] Stress-strain questions

caoch caoch at rsi.co.jp
Wed Feb 20 12:12:09 CET 2008

Dear Ralf

  Thank you for the answer. Please inform me when you put a Non-
equilibration example in the tar file.

  At this time, Can you tell the way of setting an external stress tensor in
the simulation parameter file?
  For example, if I want to add 0.01Gpa/ps external stress along the second
axis, say Y direction, how can I set time step(1ps), tensor(the value of XX
YY ZZ XY XZ YZ) and the real stress(0.01Gpa)? Although I think these setup
should be easily defined in the ensemble and propagator section of the
simulation parameter file, I don't know what these keywords are.
  Furthermore, is it possible for setting a limitation value to the
simulation system, such as the simulation will be stopped when the loaded
strain reached to some value?

  Best regards

JST-CREST Researcher
Fundamental Technology Laboratory
Research and Development Division
Mitsubishi Chemical Group Science and Technology Research Center, INC.
1000 Kamoshida-cho, Aoba-ku, Yokohama 227-8502, Japan
TEL +81-45-963-3264
caoch at rsi.co.jp

-----Original Message-----
From: Ralf Wildenhues [mailto:wildenhues at ins.uni-bonn.de] 
Sent: Tuesday, February 19, 2008 6:30 PM
To: caoch
Cc: tremolo-users at ins.uni-bonn.de
Subject: Re: [Tremolo-users] Stress-strain questions

Dear Caoch,

* caoch wrote on Tue, Feb 19, 2008 at 08:15:05AM CET:
> I have some questions for the simulation run.

Thanks for your interest in Tremolo.  We have made a package available,
but not yet announced it, because there are a few known issues we'd like
to still fix first.  Announcement and updated package are to follow real
soon now.

> 1)	According to the above paper, such simulation should be done by add
> a tensile load with a stress rate. I think this is a Non-equilibration MD
> approach. However, the simulation parameters file seems only allow
> equilibration setting. How can I define these parameters into the
> parameters file?

I'll make sure there is a non-equilibration example in the tree, and at
least a bit of documentation for the add-on tools.

> 4)	Is there a complete manual of Tremolo? Because I want to understand
> the properties of the program (including calculation algorithms, results
> analysis tools and so or) absolutely.

At this time, such a thing does not exist, unfortunately.  Most
algorithmic details are explained in the published book, and we're
working on a docbook-style document for the simulation code.

Best regards,
Ralf Wildenhues      University of Bonn, Department of Numerical Simulation
                     Wegelerstrasse 6, 53115 Bonn, Germany
tel: +49 228 733178  mailto:wildenhues at ins.uni-bonn.de
fax: +49 228 737527  http://wissrech.ins.uni-bonn.de/people/wildenhues.html

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