Questions tagged [lammps]

For questions about (or related to) the software LAMMPS.

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11 votes
1 answer

Selection of appropriate Langevin damping parameter for MD of solid metal

I am performing an MD simulation involving solid metal. The system is in the NVT ensemble, and I am using the Langevin thermostat (fix Langevin in LAMMPS) to enforce this. I have previously used the ...
anneb101's user avatar
  • 985
6 votes
3 answers

How to make input script file for nanoparticle using LAMMPS?

Hope you're all doing well. I am a student of Doctorate in Beijing Institute of Technology. We are working on a project "DNA Regulated Nanozyme". and we intend to build an interaction ...
user4100's user avatar
6 votes
4 answers

What are some open-source codes that can generate potentials?

can anyone give me some list recommendations of software or open source that can generate potential
deee's user avatar
  • 119
5 votes
1 answer

How can I create a small graphene flake for LAMMPS?

I've installed and can run LAMMPS on macOS as desdribed in Okay, I've installed LAMMPS I: My first try of an example gives different & incorrect output and I'm looking forward to my first Xene ...
uhoh's user avatar
  • 2,024
17 votes
1 answer

Empirically determining thermostat damping factor

Is there a way to empirically determine an appropriate thermostat damping factor given a timestep size and a numerical integration method? For example, I would like one for the surface and the ...
geo's user avatar
  • 445
16 votes
1 answer

Creating Interatomic Potential for Lammps using DFT

What are the basic steps and methodologies used in creating inter-atomic potential (specially EAM, MEAM potentials) for metals ...
Pranav kumar's user avatar
  • 3,746
15 votes
1 answer

How to rectify the error "Lost atoms: original 28437 current 3659" in LAMMPS?

I have modeled a complex structure of a protein and a Carbon nano-cone (used as an indenter to the protein) using PACKMOL. The LAMMPS data file of the complex structure consists of 4 atom types (C O N ...
SaiSmaran S B PES1201701189PES's user avatar
4 votes
0 answers

Is it possible to generate a non-predefined nanotube in VMD? [closed]

I know that generating a Carbon Nanotube (CNT) in VMD, I can get the required LAMMPS input file. Since VMD makes my life way easier, giving me the position, angle and bonding information in the format ...
Delaram Nematollahi's user avatar
2 votes
1 answer

Okay, I've installed LAMMPS I: My first try of an example gives different & incorrect output

I've installed presumably the latest executable version of LAMMPS for macOS from and tried to run the following tutorial
uhoh's user avatar
  • 2,024