How can I define if grain boundary is melted in molecular dynamic simulations?

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Can anyone tell me where I can find AlN interatomic potential co I could use it with LAMMPS?

For some time I have been searching for Al-N interatomic potential so I could do molecular dynamics simulation. Potential I need should give good thermo-mechanic properties of AlN. I found two...

01 February 2015 8,594 4 View

Is Helium-Chromium interatomic potential only repulsive?

I want to conduct molecular static simulation of ferrite-chromium-helium. I want to calculate adhesion of helium on this alloy and I need to choose potential. I found only repulsive potential of...

10 November 2014 4,937 4 View

What are Beck potential coefficients for Helium?

Hi there, you helped me a lot so I have another question. I try to conduct Molecular Dynamics simulations of Helium in iron alloy using LAMMPS program. In the documentation are exemplary...

09 October 2014 3,418 0 View

Did anyone conduct molecular dynamics simulations of symmetric twin boundaries?

I am asking because I can not obtain results from article "Binding of He n V clusters to -Fe grain boundaries" by M.A.Tschopp. I tried to repeat those simulations but I get totally different grain...

09 October 2014 734 6 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View

Luis G V Gonçalves

Amorphous and liquid phases possess very similar structure. I would suggest you to calculate the atomic displacement to check any sign of melting.

Jakub Nieścior

Thank you very much for your suggestion. I will try it soon.

Mahdi Moshref-Javadi

Calculate the RDF (Radial Distribution Function) of your selected area. It shows you some info about what you want :)