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Questions tagged [reproducing-data-from-papers]

When there's a calculation or data in a paper that the user is trying to reproduce.

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3
votes
0answers
37 views

Problems with Lennard Jones potential parameters reading

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 ...
10
votes
1answer
99 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 ...
11
votes
1answer
99 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 ...
11
votes
0answers
121 views

Inconsistent data of chemical potential from different papers

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. U ...