Questions tagged [reproducing-data-from-papers]
When there's a calculation or data in a paper that the user is trying to reproduce.
6
questions
2
votes
0
answers
92
views
How to include the spin-orbit coupling strength of only two or three elements in VASP?
I am trying to calculate magnetic properties in my material with VASP, much like Fig 3b of this paper. The paper says:
"To understand the origin of the SIAin monolayer MnBi2Te4, we performed the ...
- 21
3
votes
0
answers
94
views
Problems with Lennard Jones potential parameters reading [closed]
So I was given this link, and was happy that I have now the epsilons and sigmas that I can use in Lennard-Jones potential calculations, but found out that the information in other sources is very ...
- 564
11
votes
0
answers
136
views
How to solve general wave equation and dispersion relation using Fourier series? [closed]
In this paper (open access), the authors used Fourier series with most general wave equation to find the dispersion relation. I am presenting some main equations as snippets to depict their solution. ...
- 741
10
votes
1
answer
134
views
Understanding the rigorous bridge between atomistic and coarse-grained simulations
I am currently reading this paper by Noid et. al. on the rigorous bridge between atomistic and coarse-grained simulations.
In the paper, he defined a linear map from the atomistic coordinates and ...
- 4,101
11
votes
1
answer
273
views
Unable to recreate data for benzene from paper in GROMACS 2020.5
I have been trying to simulate benzene in OPLSS-AA forcefield as per this paper: https://pubs.acs.org/doi/10.1021/ct2002122. I have been at a loss, since I believe I have everything running as per the ...
- 4,101
12
votes
0
answers
168
views
Inconsistent data of chemical potential from different papers [closed]
I am looking for chemical potential from literature.$^{1,2}$
I compared the method and data they provided. They use the Fitted Elemental Reference Energy method via GGA+U on VASP employing PAW. The U ...
- 1,995