[Tremolo-users] Stress-strain questions

[caoch]

Dear Tremolo developers;
  
  Thank you for opening the Tremolo MD source. I have downloaded the source
code and want to do some simulations for predicting the elastic moduli of
polymer. Such simulation is very similar with the work you published at INS
preprint No 0503 (Molecular dynamics simulations of the influence of
chemical cross-links on the elastic moduli of polymer-carbon nanotube
composites).
I have some questions for the simulation run.

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 simulation
parameters file?

2)	According to the application tools introduction on the website. It
seems there is a tool, which can be used for plot stress-strain
relationship, in the Tremolo. Can you tell me which is the tool is and how
to use this tool?

3)	Can you send me one example file for doing stress-strain simulation,
such as you did in the above paper? Because I also want to check some
benchmark properties of Tremolo?

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.

Best regards
----------------------------
Caoch
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
----------------------------

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