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Hi, following up from the previous issue in https://github.com/openmm/openmm-torch/issues/130.
Increasing the number of neighbours worked and I can now run simulations with my trained models. Howev…
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**Submitting author:** @samwaseda (Osamu Waseda)
**Repository:** https://github.com/samwaseda/mamonca
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** 0.0.8
**Editor:** @kel…
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**Submitting author:** @sntioudis (Stavros Ntioudis)
**Repository:** https://github.com/sntioudis/papreca
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.1
**Editor:** @srmnitc
…
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Aim to achieve it within GPUMD-v3.9.
References:
* Tuckerman, Statistical Mechanics: Theory and Molecular Simulation (Oxford Graduate Texts)
* Christophe Chipot and Andrew Pohorille, Free Ener…
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Hi, I am trying to install DFTB+ with mpich via `conda` on the Ubuntu 22.04 OS.
Here are my commands. I first create an new environment, named ‘’science‘’
```python
conda create -n scienv python=…
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**Describe the bug**
I am attempting to compile DFTB+ under the following conditions:
- On an HPC cluster
- Slurm 23.02.2
- OpenMPI 4.1.2 with MPI1 compatibility
- MPI and OMP enabled
- ELSI (2…
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**Submitting author:** @samwaseda (Osamu Waseda)
**Repository:** https://github.com/samwaseda/mamonca
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v.0.0.7
**Editor:** @k…
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**Submitting author:** @jfaraudo (JORDI FARAUDO)
**Repository:** https://github.com/soft-matter-theory-at-icmab-csic/chitin_builder
**Branch with paper.md** (empty if default branch):
**Version:** 1.…
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Hello molearn team,
Please find some comments below regarding your manuscript submitted to JOSS.
## Statement of Need
On lines 21-22, I'd clarify that MD simulations offer an _approximation_ …
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Dear all,
I am trying to do calculations with spin-orbit coupling and spin polarization (using spin constants) for carbon nanostructures. The calculation ends at the parsing stage without printing …