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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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2 votes
0 answers
191 views

How to include the spin-orbit coupling strength of only two or three elements in VASP? [closed]

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 ...
liao guo's user avatar
11 votes
1 answer
352 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 ...
megamence's user avatar
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