How to calculate shear stress and shear strain in Lammps for any structure?

Hello everyone, I am trying to calculate shear-stress vs shear strain in Graphene. I made two group of atoms upper and lower, out of which for upper, I setforce 0, 0, 0 and for lower gave constant...

04 May 2019 2,705 8 View

How to make LAMMPS with CUDA? What is the difference between kokkos_omp and kokkos_cuda?

Hello everyone, I want to make lammps with CUDA package. But I have confusion, which is the best speed booster package in lammps whether it is mpirun, kokkos_omp or kokkos_cuda. If anyone have...

01 February 2019 9,173 1 View

How can one model carbon atoms at the octahedral interstitial positions of Fe-BCC?

I want to simulate the austenite to martensite phase transition of Iron - Carbon system using molecular dynamics. I am positioning carbon atoms using create_atoms single command. Is there any...

31 December 2018 1,489 4 View

On which factors energy minimization of a material depends in LAMMPS?

I want to minimize energy for MoS2, but when I try it with NPT ensemble, all the atoms changes its position.

09 October 2018 3,669 0 View

How to generate Lammps Potential file for MoS2 using DFT and Machine learning?

I want to generate potential file for MoS2 structure for energy storage purpose ( Supercapacitors ). How to use DFT and Machine learning for generating potential file of LAMMPS?

06 July 2018 9,062 0 View

Energy minimization in LAMMPS using NVT ?

How do I do energy minimization in lammps with NVT ensemble ? I am using the following command and it does not seem to work. It stops at extremely high energy and gives me the error zero search...

01 March 2021 2,294 3 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

01 March 2021 3,325 2 View

How to address this issue in the analysis of Real-Time PCR results?

To dear Researchers, I was analyzing a series of concentration for estimation of Real-Time PCR efficiency. The concentration was 1:10. I used MS-excel to evaluate Slope. The result of slope was -8...

01 March 2021 8,683 4 View

Can I download BibExcel for MacOs?

Hi everyone, I would like to ask how I can download BibExcel software for MacOs? There are some links which are supported by Windows but I could not find it for Mac. or is there any other software...

01 March 2021 652 1 View

Anyone with some Transgenomic Wavemaker software? Seeking help from the chromatography community?

I am trying to seek out some Transgenomic Wavemaker software (happy to purchase a computer too) to operate a fraction collector. The only way to connect to the fraction collector so far is to...

23 February 2021 9,181 1 View

Best excel chart to compare algorithms' running time?

Hi I want to compare the running time of robotic path planning algorithms. The grid size is 8X8. I have 100 scenarios of start and goal positions.. Each scenario is run in three obstacles ratio...

22 February 2021 621 1 View

How to construct different filler shape in MD simulations?

Is there any way to construct different initial filler shapes like triangle, square, rectangle, pillar, and tube in any simulation software.

20 February 2021 1,750 1 View

How to open an old ".MTS" file containing spectroscopic data?

Hi supreme hive-mind of the internet, we have some old *.MTS files that are supposed to contain spectroscopic data, probably some coordinates and a long list of single line spectra. Basically,...

16 February 2021 9,385 2 View

Rdf of atoms from a COM or point in lammps or VMD?

Hello all, as I understand there isn't any straight way to get an rdf of atoms from the center of mass or a coordinate of specific atoms in lammps. I wonder if anyone know any trick or way to get...

16 February 2021 2,517 2 View

Room Occupancy Calculation ?

15 February 2021 1,997 6 View