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How to input the initial monomer file for creating the condensation polymer if I have the xyz file of the monomer molecule?
Closed | Responses: 1
I have the xyz file for a monomer (Lactic Acid)
I want to create the polymer Poly Lactic Acid (condensation polymer) using the xyz file for monomer.
I tries running the same...
https://nanohub.org/answers/question/2015
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Building polymer around an molecule
Closed | Responses: 1
Just have a quick question, is there any possibility to build a polymer around an molecule such as a graphene flake?
Many thanks,
Maxime
https://nanohub.org/answers/question/1979
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Total energy in Dreiding
Closed | Responses: 1
I have tested a simple example using Polymer Modeler.
I found that in the lammps input generated by this module, the minimization parts are divided into 3 steps.
The epsilon...
https://nanohub.org/answers/question/1978
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Differentiating multiple chains
Closed | Responses: 1
Does the final LAMMPS output file fundamentally differentiate atoms of the same chain vs. the atoms in a different chain. i.e. say if I am making a polyethylene, will the carbon-hydrogen...
https://nanohub.org/answers/question/1950
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Pair style selection
Closed | Responses: 1
I tried to model polyethylene and obtained a lammps data file for it. It has the pair coefficents. However, it does not have a pair style in the lammps data file. I selected dreiding potential...
https://nanohub.org/answers/question/1946
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How do I add two different monomers to the tool and specify each on its own?
Closed | Responses: 3
https://nanohub.org/answers/question/1940
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PEEK, PGMA modeling
Closed | Responses: 1
Is it possible to create PEEK and Poly(glycidyl methacrylate) molecular structure in this tool?
Can that structure be output to run MD?
https://nanohub.org/answers/question/1935
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Is it possible to create polymers which contains Silicon?
Closed | Responses: 1
I'm trying to model PDMS, which contains Silicon atoms. The result of the simulation is an error: "Unknown element Si". Any suggestion?
https://nanohub.org/answers/question/1920
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Stress Strain Curve Question
Closed | Responses: 2
Hello,
Great tool! I have a few technical questions.
1. What are the units of the output Pressures? (Press, Pxx. Pyy, ...., Pyz)
2. I would like to establish a...
https://nanohub.org/answers/question/1887
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How to obtain stress-strain curve
Closed | Responses: 1
Hello,
Is it possible to obtain a stress-strain curve for a polymer with your tool? I would like to measure Young's Modulus of your polymers.
Thanks,
Paul
https://nanohub.org/answers/question/1884
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Use the generated initial configuration in a larger simulation box
Closed | Responses: 0
Dear all,
I have generated successfully an initial configuration of PE in a 50x50x50 A^3 box.
However, once in LAMMPS, I am interested in studying the interaction of...
https://nanohub.org/answers/question/1845
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How to change density of polymer to more than 1.0 g/cm3
Closed | Responses: 0
Hi , i am using LAMMPS to find out friction of between PMMA and some metal substrates . But i need PMMA which is higher than density of 1.0g/cm3 .
I thought ,...
https://nanohub.org/answers/question/1833
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Local version?
Closed | Responses: 0
Is it possible to use Polymer Modeler locally on my computer?
https://nanohub.org/answers/question/1829
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What are the Dreiding paramters for graphene ?
Closed | Responses: 1
Hi,
I am using lammps to simulate PMMA-graphene composite system. I used polymer modeller to create the PMMA chains. I want to add the graphene sheet but I am not sure what...
https://nanohub.org/answers/question/1596
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when I runn with my own exe.lammps 3 minimize has done but at fix 1 all nvt temp 300.0 300.0 100.0 this error apear: ERROR: All pair coeffs are not set (../pair.cpp:175) I will be very thankfull.
Closed | Responses: 1
https://nanohub.org/answers/question/1589
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how to get a final pdb structure
Closed | Responses: 1
https://nanohub.org/answers/question/1563
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Why does my simulation end with an error?
Closed | Responses: 1
Hi,
I'm interested in building long polymer chains and was eager to try out this tool. However, it appears that I get an error when I begin a simulation of a polymer built from...
https://nanohub.org/answers/question/1498
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Polymer modeler and Mavericks
Closed | Responses: 2
Dear Sir, I'm trying to launch polymer modeler tool in a Mavericks MacOs machine and the site seems to be loading but nothing happens. My java version is updated (version 7 update 60). Can...
https://nanohub.org/answers/question/1394
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Is there a way to specify an orthogonal but non-cubic simulation box or is a cubic box the only option?
Closed | Responses: 1
https://nanohub.org/answers/question/1243
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I can’t get LAMMPS output files
Closed | Responses: 1
I’m trying to run a simulation of Nylon (PA6) using z-matrix. So it works when I try to get structure output only, but in case of LAMMPS output files it makes an error like that:
problem...
https://nanohub.org/answers/question/1230