Normally I don't comment in any TH-cam video. But this time I would like to say: keep up with this useful work. More videos about controlling lammps inputs and outputs by Python will be highly appreciated.
Thanks for watching and commenting! I will certainly keep getting deeper and deeper into all the things you can do with LAMMPS and Python together. There is a lot out there!
Thanks! I have not looked at the most recent version - is it out of beta yet? I do have mixed feelings - having used Ovito for several years now, I think it is great that Stukowski is able to turn it into a business and the interface itself has a lot of improvements that I really like. At the same time, that means the free version is losing a lot - like you mentioned, losing the python scripting interface which was a huge benefit. As long as we can use the 2.x versions, its not totally lost, but I totally depended on this tool for my dissertation!
I have plotted structure type vs position.z plot using the bin and reduce module in Ovito for my solid-liquid system to locate an interface position. I have doubt that structure type basically plotting a cutoff radius vs position.z. If this is not than structure type using which parameter to distinguish two structure. Is it possible to extract structure type vs position.z data file for all my dump file using python script modifier ?
This is an informative video. I would appreciate if you can use LAMMPS or OVITO to observe molecular dynamic simulation on "doping" manganese into magnesium oxide in form of a proportional composition 0.25Mg-xO-(0.75-x)Mn to obtain best mechanical properties such as Young’s modulus E, bulk modulus B, shear modulus G, poisson ratio, density etc towards much stability and activeness. I will appreciate if you can help with this. Thanks
Thanks for watching! It sounds like you have a cool optimization problem on your hands. Depending on what your final microstructure looks like, you may have a lot of things going on. The best thing to do is define your system of interest very well, and see where simulations fit in the best. MD can give you good estimates of bulk properties of single crystal type structures (assuming a good potential), but it may not be able to help you with larger "polycrystalline" systems. If you are going to use MD, you will need to make sure you have a good potential for the Mg-Mn-O system that captures mechanical behavior well. I don't know that there is a good mechanical potential for that set of elements, but you'll have to look!
Hi, thank you for your helpful video. I 'm also confused how to build a lamellar structure alternated by fcc and hcp phase. and their interface [111] plane is coherent. can you give me some advice?
That's a fascinating system! I am working on a metallic system video now. Of course, a plane metallic system is fairly boring and lammps can do it just as well, but making a system like this would be interesting. Hopefully I can answer this question with that video!
Normally I don't comment in any TH-cam video. But this time I would like to say: keep up with this useful work. More videos about controlling lammps inputs and outputs by Python will be highly appreciated.
Thanks for watching and commenting! I will certainly keep getting deeper and deeper into all the things you can do with LAMMPS and Python together. There is a lot out there!
It would be nice if you could also make a documentation of the tutorials on advanced ovito and lammps usage. It would be even more helpful. Thanks
I agree! In fact, I am in the process of creating a site for that very thing. Hopefully it will be ready soon!
Yes, I'm interested in python tutorial to build LAMMPS data files.
Again great video by you! Have you already checked Ovito 3? I heard, that they have disabled the python scripting interface.
Thanks! I have not looked at the most recent version - is it out of beta yet?
I do have mixed feelings - having used Ovito for several years now, I think it is great that Stukowski is able to turn it into a business and the interface itself has a lot of improvements that I really like. At the same time, that means the free version is losing a lot - like you mentioned, losing the python scripting interface which was a huge benefit. As long as we can use the 2.x versions, its not totally lost, but I totally depended on this tool for my dissertation!
EnCodeVentor Seems to me, that it is still in the beta, but I am not sure. Good luck with your dissertation then.
Thank you so much for making this video. Really helpful.
I have plotted structure type vs position.z plot using the bin and reduce module in Ovito for my solid-liquid system to locate an interface position. I have doubt that structure type basically plotting a cutoff radius vs position.z. If this is not than structure type using which parameter to distinguish two structure. Is it possible to extract structure type vs position.z data file for all my dump file using python script modifier ?
Does this method work for DXA? I'm getting an error "DataCollection contains no attribute named 'DislocationAnalysis.counts.FCC' "
This is an informative video. I would appreciate if you can use LAMMPS or OVITO to observe molecular dynamic simulation on "doping" manganese into magnesium oxide in form of a proportional composition 0.25Mg-xO-(0.75-x)Mn to obtain best mechanical properties such as Young’s modulus E, bulk modulus B, shear modulus G, poisson ratio, density etc towards much stability and activeness. I will appreciate if you can help with this. Thanks
Thanks for watching! It sounds like you have a cool optimization problem on your hands. Depending on what your final microstructure looks like, you may have a lot of things going on. The best thing to do is define your system of interest very well, and see where simulations fit in the best. MD can give you good estimates of bulk properties of single crystal type structures (assuming a good potential), but it may not be able to help you with larger "polycrystalline" systems. If you are going to use MD, you will need to make sure you have a good potential for the Mg-Mn-O system that captures mechanical behavior well. I don't know that there is a good mechanical potential for that set of elements, but you'll have to look!
I am so much in trouble with my project work(Polymers at an Interface,)...where can I contact you.
may you give me for this script lammps
, i am in basic ovito and molecular dynamic simulation. thank you
Sir, how can I compute stress in LAMMPS
Hi, thank you for your helpful video. I 'm also confused how to build a lamellar structure alternated by fcc and hcp phase. and their interface [111] plane is coherent. can you give me some advice?
That's a fascinating system! I am working on a metallic system video now. Of course, a plane metallic system is fairly boring and lammps can do it just as well, but making a system like this would be interesting. Hopefully I can answer this question with that video!
Thank you so much. looking forward to.
Thank you very much.
how can i find u email