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At the risk of opening a horrible can of worms, I'm opening this discussion to get thoughts, opinions, and feedback on the possibility of extending librosa to support just intonation where appropriate…
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Hello,
I ran some NPT-PIMD simulations for FCC Aluminium (I know, not exactly light nuclei) to obtain quantum-effects-informed thermodynamic properties with LAMMPS. While the properties I obtain lo…
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Dear Virtual Labs Team Members,
Could you please resend the invite link for the experiments mentioned below. We couldn't accept them earlier, and the previous link expired. We are ready with the ex…
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Hello Sir...
I hope you are doing great
I am encountering an error when executing the following command using gmx_MMPBSA version 1.6.1 on Ubuntu 20.04 with gmx 2022.5 and ambertools21.12:
gmx…
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### My Question is...
gmxMMPBSA/bin.AVX2_256/gmx make_ndx failed when querying index.ndx
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Closes #1, #2
This is a concrete design of scattering systems and Green functions that combines ideas from #1 and #2, and then some. There are still some implementation details to clarify that coul…
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### Bug summary
Whenever I run gmx_MMPBSA with PB, there is an endless loop of "Calculating complex contribution..." regardless of endframe count. I've tried 3000, 940, and 20 to no avail. I've let…
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When we do a murn-fit like
```# [e0, b0, bP, v0], [e0_error, b0_error, bP_error, v0_error] = murn._fit_leastsq(volume_lst, energy_lst,fittype='vinet')```
we have the units in eV, GPa, and Ang^3.
…
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Hi, I have some finished pyiron phonopy jobs. I run these jobs individually for different volumes of the same structure. Now I want to plot the QHA Free energy-Volume-Temperature curves with phonopy b…
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Anharmonicity is a big topic, it includes mode-mode interaction (e.g. as Phono3py handles), overtones, quasi-harmonic approximation. Before deciding on specific tasks, we need to survey the state of …