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Dear developers:
As shown in the question, I performed constant potential simulation calculations in Vaspsol++using the README method. However, when I added the following parameters to INCAR, …
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We should add support for the NEQ Cycling protocol in ASAP Alchemy.
I will leave @jthorton @ijpulidos @dotsdl to enumerate what is required on this issue, as you have a better overview of the blo…
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Hi,
Is the *.properties.out the best place to parse the final energy (energy containing the CPCMX correction)? I understand that the energy printed in this file will always contain the CPCMX term, …
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Dear developers of VASPsol,
I would like to use vaspsol to calculate the energy of an isolated charged system. I constructed a finite length carbon nanotube with charged peroxodisulfate ions adsorbe…
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I tried to set up a simulation using a positively charged ligand (with Gromacs 4.6) and I've got the following error.
```
gromacs.setup: INFO Solvated system with tip4p.gro
gromacs.cbook: INF…
iorga updated
3 years ago
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Hi, when I run `test_verification.py` I get:
```
TypeError: calculate_solvation_energy() got an unexpected keyword argument 'rerun_all'
```
On:
https://github.com/bem4solvation/pbj/blob/879…
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Congrats on the _angew. chem._ paper on GFN-FF! It looks very promising! I see that there is a pre-release with support for GFN-FF, but when I use it on periodic systems, it aborts saying that only GF…
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Test this via OpenMM calculations of the density of pure solvents as Kyle Beauchamp did previously to verify we haven't done anything which messes this up. See under https://github.com/choderalab/Liqu…
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**Is your feature request related to a problem? Please describe.**
It seems to me that the xtb4stda development has almost stopped, even though the original xTB program has received multiple crucial …
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Currently there is only a rudimentary API for adding interaction containers to a calculator in C
- [x] homogeneous electric fields
- [x] spin-polarization (#117)
- [ ] solvation models (PCM, ALPB…