I want to minimize energy for MoS2, but when I try it with NPT ensemble, all the atoms changes its position.
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 3,308 8 View
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 9,338 1 View
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 1,615 4 View
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 9,230 0 View
Lammps a software
31 December 2017 8,309 7 View
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 View
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...
06 August 2024 1,495 2 View
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...
03 August 2024 4,787 2 View
Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...
03 August 2024 3,371 3 View
If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...
03 August 2024 3,927 2 View
I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?
02 August 2024 3,143 4 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View