-
I am having trouble with this new lammps example. I placed it under `tests/data/lammps/polymer_melt/Equil/` in my `md-workflow-observables` branch. The corresponding nomad branch is `970-add-RDF-MSD-p…
-
Hi,
when running QCxMS Version 5.1.1 the TurboMole subroutine does not recognized the correct
CPU core count. Running "pqcxms 1" will only run on one core, while "pqcxms 8" will run on multiple tr…
-
We need to implement the 2D data generation classes and the projection to 1D suite in a single module inside MLTSA_datasets under the 2D folder, the name of the module can be anything but something re…
-
**Submitting author:** @lorenzo-rovigatti (Lorenzo Rovigatti)
**Repository:** https://github.com/lorenzo-rovigatti/oxDNA
**Branch with paper.md** (empty if default branch): joss_submission
**Version:*…
-
**Submitting author:** @Xia-Yijie (义杰 夏)
**Repository:** https://github.com/Xia-Yijie/Xponge
**Branch with paper.md** (empty if default branch):
**Version:** v1.2.6.8
**Editor:** @richardjgowers
**Re…
-
I think I am running out of memory even with 392GB for running standard pipeline for molecules size of ribociclib (62 atoms). The input for python poltype.py is:
```
structure=ribociclib.sdf
scrat…
-
**Submitting author:** @vipinagrawal25 (Vipin Agrawal)
**Repository:** https://github.com/vipinagrawal25/MeMC
**Branch with paper.md** (empty if default branch):
**Version:** v1.1
**Editor:** @fboehm…
-
Hi, thanks for sharing the code of GemNet, wonderful work for the prediction of energy.
However, I intend to adopt your model to macromolecules such as proteins instead of small molecules. However,…
-
Dear Sir,
I have tried to use the script to run example 2 and encounter an error.
In the folder 2_md_heatmap, I run the script
$ 2_rama_m_heatmap.csh 2 11 fgf21-wt-s2.fasta 200 fgf21-wt png temp…
-
Now that we have BAOABLangevinIntegrator, we should think about updating our recommended simulation settings. These settings come up in lots of places:
- They're used in examples.
- They're recom…