Questions tagged [lammps]
For questions about (or related to) the software LAMMPS.
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 ...
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 ...
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
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 ...
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 ...
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 ...
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 ...
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 ...
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 https://docs.lammps.org/Install_mac.html and tried to run the following tutorial https://github.com/mrkllntschpp/...