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 can I simulate the diffusion of impurities (i.e., H, He,...) in metals by kinetic monte carlo (kMC)?

09 October 2015 6,576 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

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

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 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

MD MOE RMSD

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

07 August 2021 0 0 View

MGL tools

20 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

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

How climate change will influences human and animal behavioral change?

The role of climate change influencing the human behavior as well as economics interest

01 June 2021 0 0 View