How to get a message when the job on the HPC arraged by TORQUE management system is terminated unexpectedly??

Hi, to the best of my knowledge, the TORQUE system should be the most widely used job management system in the fields of high performance computing including molecular dynamics simulations and...

04 May 2019 7,700 2 View

What is the proper heating rate for the target material in molecular dynamics simulation?

Due to the constraint of the limited capacity of computer clusters, I think usually in molecular dynamics simulation, the target material is heated from room temperature to a temperature that is...

31 December 2018 7,119 4 View

What kind of atoms should be considered as 'adatoms' in molecular dynamics simulation of radiation damage at the surface?

Hello everyone, I am reading several papers about irradiation at the surface of material these days. The publications I have read including Coherent displacement of atoms during ion irradiation,...

05 June 2016 6,647 1 View

How to correctly process the defect analysis results of Wigner-Seitz method and cluster distribution analysis in radiation damage simulation?

Hello everybody, I am trying to do Molecular Dynamic simulation of cascade in metals. Recently I faced two problems. Could you please help me? I read several papers, lots of the authors uses W-S...

03 April 2016 7,358 2 View

How can I use Gnuplot to plot the mean value and second deviation of a file sequence?

01 February 2016 1,836 8 View

Could you please help me with some questions about Wigner-Seitz analysis, Cluster analysis in OVITO and the scripts on the Internet?

Dear everyone, I am trying to simulate the radiation damage and analyze the results of my system. I am using OVITO now, it is a wonderful tool for visualization and analysis of simulation results,...

31 December 2015 7,157 19 View

How can I obtain the data-relationship I am interested in an extended XYZ file?

11 December 2015 8,036 11 View

How do I get the mean value of defects in a cascade simulation when variable timestep is being used?

10 November 2015 8,592 9 View

Several questions about Au_u3.eam potential file that confused me, could you please help?

Dear everyone, I need to slightly modify the Au_u3.eam potential file which is in the potential folder of LAMMPS package. But I am confused about three problems. (1) According to the original...

08 September 2015 9,926 0 View

How to modify potential for cascade simulation and check whether it is ready for use?

Dear everyone, I am trying to modify the Au_u3.eam and Cu_zhou.eam.alloy potential for cascade simulation. Referring to some references, I followed the method using Fermi function to modify the...

07 August 2015 2,061 4 View

How to quantify carbon deposition on CuZnAl catalyst?

Dear All, I want to quantify carbon deposition on the surface of the CuZnAl catalyst. I have tried thermogravimetric analysis, but I've got weight gain as the active Cu- get oxidised. Does anyone...

01 March 2021 1,907 3 View

Why Trivalent chromium start precipitating above PH 5 ? Moreover discuss difference between adsorption of chromium and precipitation of chromium ?

I am a student of MS Environmental Engineering and started my research phase. I am working on metal removal ( chromium iii ) by using activated carbon prepared from the agricultural feedstock. So...

01 March 2021 5,475 2 View

Timeout error!! Processor in the loop (PIL) using STM32F4 Matlab 2018a?

Dear Researchers I am trying to perform a PIL simulation using STM32F4 Discovery board and comunication serial USB TO TTL. During simulation I receive the following timeout error: An error...

01 March 2021 2,327 1 View

How can I represent SDS-PAGE results for machine learning analysis?

I am trying to classify and analyze the results of an SDS-PAGE based array for bacterial detection using machine learning, but I have trouble finding the best way to represent the results with...

27 February 2021 9,176 3 View

How can I assign a velocity along one direction to CO2 molecules in a molecular dynamics simulation using GROMACS?

Dear all, I am trying to perform a MD simulation about the interaction between CO2 and a polymer. I create my model, solvate it and perform the NVT and NPT equilibration. Now I am not able to...

26 February 2021 10,014 3 View

Can anyone share his experience regards Smoothing in origin?

I am working on TiO2 composite material and the results of XRD have a lot of small/junk peaks and while I apply a smooth filter in Origin then the other characteristics peaks disappear so anyone...

26 February 2021 8,183 3 View

No title

I am trying to find how to know the density needed for a pva electrospinning in a 0.6mm neddle, the electrospinning will be from top to bottom and the problem I really have is the solution because...

25 February 2021 2,615 3 View

CGA 300 Regulator for CO2 cylinder?

Has anyone ever tried to deliver CO2 with a CGA 300 regulator? I know that a CGA 320 regulator is standard for CO2. The issue is that I currently do not have any free CGA 320 regulators. I also...

25 February 2021 3,292 3 View

What are the methods used for CNT..?

Respected Professor's i hope you are doing well and happy. i need some information about carbon Nanotubes. before blending the CNT with the matrix the CNT has been introducing in some treatments....

24 February 2021 5,383 5 View

How Can I clain a removal of a co-author?

I would like to make a correction in a co-author in your paper which is wrong. This name is also in other papers of Kenton Ko. Zey Ko is not a Co-author . The correct name is Zdenka...

24 February 2021 3,476 4 View