Are there codes to determine the reaction rate for Li battery in Lammps software?

18 November 2023 1 6K Report

Li+ + e -> Li

You may use react force field about your interest materials if there exists one.

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Wrong out put for gmx x2top?

Dear users, I would like to simulate a zeolite structure in gromacs. I got the .cif file from IZA expanded in one direction in Materials Studio and exported a .pdb file. However, when I want to...

24 July 2024 367 4 View

How to define a zeolite structure with rigid framwork?

Dear Gromacs users, I would like to simulate a zeolite-water system. In different literature, it is suggested to consider a rigid framework of zeolite to decrease the computational cost. I would...

15 July 2024 4,590 1 View

How to merge two lammps data file?

04 June 2024 3,478 2 View

Regarding Virtual XRD pattern using LAMMPS ?

Sir, I am comparing virtual XRD pattern generated from Lammps with XRD pattern coming out from DFT (Materials Project). Distortion in atomic coordinates, i.e. distortion in 2theta value for...

21 May 2024 6,708 0 View

Request for help in compiling Lammps files (including cpp an dh header files) using cmake in ubuntu ?

Hi, I am working on LAMMPS molecular simulation on CO2 mineralization. I have some scripts which require to compile Lammps files using cmake in ubuntu. Is there anyone who has some expertise can...

20 May 2024 5,026 2 View

How to perform MD simulation to calculate point defect concentration with temerature?

any reference for code is very beneficial to me. also how to relate this with diffusion in lammps

14 May 2024 471 4 View

How do you define three atoms for one box simulation?

I want to simulate two different ceramic structures. Each of the structures has a different number of atoms. I divided my simulation box into two parts. Now, in the create_atom section, I don't...

08 May 2024 9,647 2 View

Bar to Kcal/mol-angstrom^3 conversion?

I am using lammps real unit where the force is in kcal/mol-angstrom^3. So I need to convert my 1 bar pressure to Kcal/mol-angstrom^3 to get ta proper force to apply in the simulatio.I have...

12 April 2024 4,732 1 View

Zeolite Force Field Parameters for GROMACS Simulation?

Dear ResearchGate Community, I am currently working on simulating the zeolite (MFI, FER, TON) structure using GROMACS, but I am facing challenges in finding the appropriate force field parameters...

07 April 2024 6,444 3 View

How to measure bond disscoaition energy of ReaxFF with lammps?

Hello, I have a script changing the distances of two bonded atoms and I calculated the total energy (or potenial energy, kinetic energy is zero) with energy minimisation tool of lammps (ReaxFF...

27 March 2024 4,468 2 View