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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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Dear @ChrisRackauckas:
As discussed on slack I have some issues converting Matlab code that uses ode15s to use an equivalent `DifferentialEquations.jl` solver. The code in question is
https://ib…
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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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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…
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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",…
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### My Question is...
The PB calculation failed with : CalcError: /home/jerome/anaconda3/envs/gmxmmpbsa/bin/sander failed with prmtop COM.prmtop!
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Hi @TomWagg @katiebreivik while doing the JOSS review, but sort of beyond its scope, I came up with some very naive/basic questions about the assumptions and range of validity for what you've chosen t…