Questions tagged [lammps]
For questions about (or related to) the software LAMMPS.
14
questions with no upvoted or accepted answers
6
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answers
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How do you Select a Time Step for Molecular Dynamics Simulations?
It seems there is a general agreement among the practitioners of Molecular Dynamics that 1fs is a fairly reasonable time step, with shorter time steps being required for materials with higher ...
- 929
5
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36
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Can an atomic structure created after a simulation performed at 251K in LAMMPS be initialized directly to 268K in a separate simulation?
I have a combined mW water and FCC111 Aluminium substrate model to study ice nucleation and adhesion. This simulation is performed at 251K which is the temperature for the actual real-world experiment....
- 51
5
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132
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How to set up tight-binding calculations for Si-C system in LAMMPS?
In a project, I have to simulate the reaction between carbon nanotube (C) and molten silicon (Si) using LAMMPS. As far as I learned, there is not a classical force field capable to simulate the Si-C ...
- 127
5
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145
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Apparent conservation of potential energy in NPT simulation?
I was examining a system with a problematic equilibration (more details given at the end, but probably unnecessary to answer the question), and came upon what is presumably a pretty basic conceptual ...
- 759
4
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20
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Using LAMMPS and VMD to analyze a new structure
I have a new structure that I want to analyze (lets just call it a shape). For the shape, I have the coordinates that make it up. I even have a tcl script in VMD that allows me to create the shape ...
- 41
4
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answers
57
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Extracting hopping parameters for band structure calculations from Atomic coordinates
I have relaxed atomic coordinates of bilayer graphene obtained from LAMMPS MD simulations.
I want to extract hopping parameters (tight binding model or continuum model) to obtain the band structure of ...
- 81
3
votes
0
answers
25
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How to apply shock front absorbing boundary condition in LAMMPS
I am preparing to conduct a shock simulation for an energetic material in LAMMPS with the help of a classical forcefield. How can I apply shock front absorbing boundary condition so that I can gather ...
3
votes
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answers
44
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What causes atoms to not interact in LAMMPS?
I am trying to set up a LAMMPS simulation for depositing graphene on a nickel substrate. I am using ReaxFF forcefield. However, the carbon atoms just pass through the nickel atoms. Can anyone help me ...
- 51
3
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34
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which atom_style to be able to simulate a heating a CNT in water in edpd model?
I am trying to use energy conservative dissipative dynamic (edpd) model to simulate heating a flexible CNT which is floating inside a liquid (water). Using create_atoms command I am creating my liquid ...
3
votes
0
answers
82
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Assign elements correctly in LAMMPS output (xyz)
I am trying to do LAMMPS calculations but I have noticed that when I dump to .xyz that ASE cannot read the elements because they are simply not output! Is there a ...
- 10.6k
3
votes
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answers
55
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How do I put two forcefields in the same LAMMPS code?
I need to put two interactions of ffields in the same code, but, I don't know what is the problem with the way I tried it. The code shows me ...
- 31
2
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25
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How to bond two laminates (same material) separated by distance using compressive pressure in LAMMPS?
I would like to simulate the bonding process using compressive pressure for two layers of the same material. Applying a uniaxial strain and using the deform tag in LAMMPS requires PBC in all ...
- 61
2
votes
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answers
71
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Re-parametrization of force fields in LAMMPS
I am interested in trying to re-parametrize existing force fields in LAMMPS (let's say ReaxFF or MYP0) but I am not able to find any clear tutorial or information on how to do so. Do you know of good ...
- 957
2
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74
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Did my Lennard-Jones potential LAMMPS simulation of a metal island on an FCC crystal surface find an energy minimum? (don't understand output)
I'm starting to learn LAMMPs with the intention of replacing my simple Python model for equilibrium configurations of adatoms on a crystal surface. Here's an example of what I do now, using a Lennard-...
- 1,994