Baig Abdullah Al Muhit

10 Questions 10 Answers 0 Followers

Questions related from Baig Abdullah Al Muhit

How to delete a fraction of group of water molecules in LAMMPS?

Hello everyone, I have built a system which consists of solid and liquid part in the unit cell using MOLTEMPLATE and LAMMPS. The liquid part has two types of water, (1) 8 water molecules have...

28 November 2018 1,305 3 View

How to build monoclinic crystal in virtual nanolab?

Hello, I want to build a tobermorite crystal structure from this paper:http://onlinelibrary.wiley.com/doi/10.1111/j.1551-2916.2005.00116.x/epdf and from this .CIF file: ...

23 June 2017 2,933 3 View

Calculating Radial distribution function of graphene?

Hello everyone, I am calculating radial distribution function of graphene by compute rdf command in LAMMPS. But I am getting the first peak around 4 angstrom instead of 1.42 angstrom. However,...

14 June 2017 8,862 4 View

The paper for CVFF force field parameters in LAMMPS?

Hello everyone, Can anyone guide me to the paper that describes CVFF forcefield used in LAMMPS? Any help will be immensely appreciated. Thank you, Baig

27 May 2016 9,992 3 View

Calculation of Elastic Constants of Graphene in LAMMPS

Hello everyone, I want to calculate elastic constants (C11, C22, C12, and C66) for a single layer graphene sheet by MD simulation in LAMMPS. I am using the following equation: E =...

30 March 2016 7,439 3 View

How can I fix group of atoms in graphene sheet in LAMMPS?

Hello everyone, I have built a single layer graphene sheet in Materials studio and converted in LAMMPS file. My goal is to test uniaxial tensile strength of graphene. At first I used fix deform...

25 March 2016 4,130 8 View

Can anyone suggest tools/softwares for drawing chemical compounds and doing preliminary energy minimization such as Avogadro?

I have the latest version of avogadro but it can't do all the things that are shown in the youtube videos, for example, under >extension>surface type, I have only vanderwaals and...

08 January 2016 287 3 View

What can be a suitable tool for building geometry for MD simulation in LAMMPS?

Hello everyone, I am new to the field of LAMMPS and MD simulation in general. Can anyone suggest a reliable open source software for building geometry other than LAMMPS and Material Studio? My...

08 October 2015 7,450 3 View

Can anyone suggest books on the fundamental understanding of bessel functions with worked examples?

can anyone suggest books on the fundamental understanding of bessel functions with worked examples?

20 September 2015 856 6 View

Which molecular dynamics softwares are able to calculate atomic density contour maps?

For example, Can I calculate atomic density contour maps with LAMMPS, CHIMERA, etc.? Or, with any other MD softwares?

02 September 2015 6,504 3 View