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### My Question is...
gmxMMPBSA/bin.AVX2_256/gmx make_ndx failed when querying index.ndx
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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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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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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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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 …
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Hi! I am trying to run a WRF+ROMS+SWAN experiment. I already ran a WRF+ROMS experiment, the problem appears now when I include SWAN model. I just receive this error information:
Coupled Input File …
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### Bug summary
[INFO ] Mutating trajectories...
Error: In _GMXMMPBSA_mutant_ligand.mdcrd.0, expect only 3 or 6 box coords, got 5
Error: Box line=[ 41.420 73.110 37.190 40.170 73.040
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### Bug summary
I am getting the following error after all the calculations are done. There seems to be some issue with the parsing the result. Is there any way to resume from where the process ended…