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 ---------------------------- 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 ---------------------------- -----Original Message----- From: Ralf Wildenhues [mailto:wildenhues@ins.uni-bonn.de] Sent: Tuesday, February 19, 2008 6:30 PM To: caoch Cc: tremolo-users@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 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