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@rsi.co.jp ----------------------------
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 simulation 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 -- Ralf Wildenhues University of Bonn, Department of Numerical Simulation Wegelerstrasse 6, 53115 Bonn, Germany tel: +49 228 733178 mailto:wildenhues@ins.uni-bonn.de fax: +49 228 737527 http://wissrech.ins.uni-bonn.de/people/wildenhues.html
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caoch -
Ralf Wildenhues