12 Questions 14 Answers 0 Followers
Questions related from Baig Abdullah Al Muhit
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...
11 November 2018 1,471 3 View
Hello everyone, I am calculating the PSD of water from VACF. I got my VACF data from LAMMPS. The result does not make sense comparing to the literature. The wavenumbers for the peaks are totally...
08 August 2017 5,496 1 View
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,...
06 June 2017 7,731 7 View
Hello everyone, I would like to know if there are any publications or any method to calculate partial charges of C,O, and H in functionalized graphene. I have done some literature search but could...
06 June 2017 4,044 4 View
Hello everyone, I am trying to obtain the stress-strain curve of tobermorite 14A with LAMMPS using CLAYFF potential. For non-bonded energy, lj/cut/coul/long was used. I am running into several...
11 November 2016 5,483 5 View
Hi, I have calculated the stress tensor as per LAMMPS from per-atom stress. What kind of stress is that when I am converting the virial stress to mechanical stress using compute pressure? Is it...
09 September 2016 3,018 1 View
Hello everyone, Is there a way to get the atom ID in VMD? For example, if I have 200 atoms in a system can VMD show the Atom IDs as a visual?
04 April 2016 1,842 7 View
Hello everyone, I am simulating single layer of graphene. I pulled the sheet in x direction with 0.001/ps strain and got the image output from dump image command in LAMMPS. At 32000 steps, I can...
04 April 2016 6,104 3 View
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 =...
03 March 2016 8,288 2 View
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...
03 March 2016 2,347 9 View
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...
10 October 2015 9,273 4 View
For example, Can I calculate atomic density contour maps with LAMMPS, CHIMERA, etc.? Or, with any other MD softwares?
09 September 2015 6,121 3 View
