How can I distinguish a stacking fault and twin of BBC in molecular dynamics simulation?

Hi all, I have problem in distinguishing stacking fault and twin boundary of bcc Fe in MD simulations. I use nanoindentation to deform the Fe bulk, and obtain the microstructure by filtering the...

31 December 2015 2,455 3 View

How to define an ellipsoidal region in LAMMPS simulations?

Hi guys, I want to know how to difine an ellipsoidal region in LAMMPS. I know the "region" command can only difine block, sphere, cylindrical, cone,.... However, I am wondering is there some other...

01 February 2015 6,510 7 View

Is there a free software to prepare LAMMPS input file?

10 November 2014 3,661 13 View

Is it possible that a bcc metal transforms into a structure including both fcc and hcp under shock loading?

According to molecular dynamics simulation.

02 March 2014 4,456 3 View

How do I make a potential file for LAMMPS simulation if I already know all the parameters of Exponent-6 potential?

For instance, are there some professional softwares to do this?

02 March 2014 7,449 12 View

Is there a pre-distributed Linux system for scientific calculations?

Like this CAELinux, www.caelinux.com/. Is there an open source LiveDVD Linux distribution with pre-installed open source software, such as ABINIT, psi-k, quantum espresso, lammps, ASE and so on?...

08 September 2013 1,446 9 View

How to calculate thermodynamic properties with CASTEP?

How to calculate thermodynamic properties with CASTEP?

09 October 2012 2,946 11 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

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

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

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

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 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

What is the characteristic length to determine the Reynolds number for the scattered turbulent fluid flow?

Dear all, I just saw this example in FB on the difference between laminar flow and turbulent flow. The flow from a pipe hits the sink and scattered. The flow from the pipe is characterized as...

02 March 2021 1,999 5 View

How Can I bring as much common elements in steel as possible to calculate stable phase(s) in OpenCalphad?

As I was tweaking step-by-step OpenCalphad6 Macros step1.ocm involving phase and thermal property calculation of a High-speed steel, I could not incorporate more than 6 elements in the steel...

01 March 2021 8,840 1 View