Which operating system (OS) is better for learning lammps? Windows or Linux ?

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How to illustrate/characterize the deformation (e.g. plastic deformation) after the molecular dynamics simulation (post processing)?

I am currently studying the nanoindentation of solids; currently I can obtain the Young's modulus and hardness of the solid material. However, I wanna observer the deformation process (especially...

11 December 2018 2,742 2 View

Is the attached Rietveld refinement for silica done by TOPAS publishable?

Dear all, I have alpha-quartz powders and I did 3 hours XRD scan for these powders both at 30 degrees Celsius and 450 degrees Celsius (there exists no phase transformation at this temperature)....

06 July 2018 8,956 3 View

How to calculate the thermal expansion coefficient of each mineral in a mineral mixture using TOPAS software?

I want to get the thermal expansion coefficient of each mineral in a rock using high-tempearture X-ray diffraction (XRD); how can we achieve that using TOPAS software, since there will be peak...

04 May 2018 6,250 0 View

In rock engineering, what's the definition of void and what's the relationship between void and fracture?

In rock engineering, what's the definition of void and what's the relationship between void and fracture? For example, if I adopt molecular dynamics simulation to simulate the void in rocks...

02 March 2018 8,467 0 View

What's the relationship between molecular dynamics and lattice dynamics?

In order to gain the thermodynamics, elasticity, phase transitions properties, the molecular dynamics simulation of rock minerals (say crystalline mineral) can be performed and in this process,...

01 February 2018 7,609 3 View

How to generate animation movies using OVITO (scientific data visualization and analysis software for atomistic simulation models)?

How to generate animation movies using OVITO (scientific data visualization and analysis software for atomistic simulation models)? I already performed the molecular dynamics simulation of...

01 February 2018 5,242 3 View

As a new beginner, how to learn the software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) faster?

31 December 2017 3,064 0 View

How to characterize the degree of saturation in molecular dynamics simulation?

The impact of degree of saturation on the mechanical and transport properties of clay are still open at microscale, I want to know how to characterize/represent the degree of saturation in...

11 December 2017 1,016 2 View

What does chemical perturbation means?

I read one article and it refers "clays display a significant buffer effect with regard to chemical perturbations. The thickness of the clay that is chemically perturbed by the disposal facility...

11 December 2017 9,648 1 View

Any idea/suggestion about using molecular dynamics simulation about transport and geomechanical fate of proppants?

11 December 2017 1,095 3 View

How to convert a privately loaded document into a public document?

I attempted to make a privately uploaded text public but a window appeared that said an error occurred. There was no explanation provided as to why there was an error or what might be done to...

05 August 2024 8,025 7 View

Hi there, someone has the SeinFit software for windows because I cannot download it?

DOS version.

29 July 2024 6,064 1 View

Why running a restart analysis in Abaqus in Ubuntu OS gives an error as attached when running the same job in Windows doesn't give any error and runs?

I am trying to run a restart analysis, which imports deformed configurations of parts from a generated ODB file. It runs fine in Windows OS but when I try to run it in Linux OS, it is giving some...

29 July 2024 9,572 3 View

I need a reliable source or an example supported by excel sheet to understand Fuzzy Vikor?

27 July 2024 5,916 1 View

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 do calculation of Louvain methods calculation for excel sheet and and is there any software available?

The Louvain method – named after the University of Louvain where Blondel et al. developed the algorithm – finds communities by optimizing modularity locally for every node’s neighborhood, then...

23 July 2024 6,659 0 View

Abaqus cylinder buckling riks analysis?

hi, I am doing a risk analysis of a cylindrical fuselage with windows. I have applied contact interactions between the different parts, and I have applied a unit value load to a reference point,...

20 July 2024 647 2 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

Why SNLO program does not opens on my computer ?

I used during a long time the program SNLO (Qmix) using computers with Windows XP, 7 and 10. First time this program worked also under Windows 11. Now (probably after the last system update) Qmix...

09 July 2024 7,243 1 View

In ETH how to generate data for microcanonical average, I have plotted diagonal elements of local operator in the eigenbasis of non-integrable Hamil.?

How to choose energy window and get data for microcanonical average .

11 June 2024 5,436 2 View