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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…
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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 ran a NAMD simulation and converted the files to GROMACS to be able to use gmx_MMPBSA and started the calculation with &gb and QH entropy, however, the calculation stopped before fi…
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Hi,
just wondering if there is a recommended way of importing goodvibes in other python scripts?
I played around with some ideas but was wondering if there is a better way or recommended way.
If …
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### Bug summary
After updating the new version gmx_MMPBSA 1.6.1, unable to detect all the processors (CPU) in the Ubuntu server 20.04.6 and having issues with mpi run
This is the command: mpiru…
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I have worked on a phonon workflow including phonopy and the finite displacement method. I would like to make it available in atomate2.
Would there be interest?
JaGeo updated
2 years ago
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I can see that in the Quasi-Harmonic Approximation job, there is no structure minimisation done for each of the strained structures, which gives wrong displacement fields. I did a small calculation in…
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### Bug summary
When I was calculating my protein-ligand complex, an error occurred during the processs
### Terminal output
```bash
File "/home/yxp212121/yxp/amber20/miniconda/bin/gmx_MMPBSA",…
WXYWD updated
2 years ago
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I'm interested in solving the steady-state harmonic response due to
the steady-state harmonic load for an undamped model.
The load is as follows
F(t) = F0 * sin(p * t)
where 'p' is a circular fr…