Can anyone give me lammps code to calculate surface energy and thermal expansion coefficient
any help is highly appreciated
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
any reference for code is very beneficial to me. also how to relate this with diffusion in lammps
14 May 2024 471 4 View
Why ab-initio MD and at what temperature I have to take for potential generation?
08 April 2024 2,766 3 View
I am trying to understand the three- and four-wave nonlinear interaction for magnetostatic surface spin-wave (MSSWs). In [1], the authors have mentioned three- and four-wave nonlinear interactions...
02 November 2023 1,724 0 View
In the a molecule I am working on, there is a certain O-H bond. I wanted to study the variation of energy on changing the bond length, for that I did a relax-scan computation on g16. I have...
08 September 2023 3,797 3 View
Reservoir computers and extreme learning machines are typical examples of random neural networks (RaNN). In both these architectures, only the output layer is trained. So, are there neural...
23 July 2023 9,649 5 View
HPLC method development.
05 July 2023 1,572 2 View
I am looking for collaborators in the domain of IoT/Edge Computing/Geospatial Systems. If you are interested please reply with your mail ID.
06 June 2023 2,448 1 View
I am investigating three wave interactions for magnetostatic surface spin-waves in a spin-wave active ring oscillator [1]. I would appreciate it if the community could let me know how to represent...
01 June 2023 8,920 1 View
How to make a plot for scattering pattern for electromagnetic metasurface in ANSYS simulator? Can anyone please suggest for this should I prefer a port based technique or antenna based mechanism...
11 March 2023 304 0 View
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
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
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
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
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
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
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