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Greetings,
I'm Marco Ravalli, a phD student working on molecular dynamics by classical interatomic potentials. I'm currently trying to use one of the pretrained MACE models to work with my systems, …
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In [J. Chem. Theory Comput. 15, 1593 (2019)](https://doi.org/10.1021/acs.jctc.8b01089), I pointed out that the superposition of atomic potentials (SAP) initial guess can be easily formed on a Becke gr…
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- I am an ELN admin and user
**Is your enhancement request related to a problem? Please describe.**
Researchers do CV measurements and get CV spectra with reversible signals. However, some chemist…
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Dear Developers,
I've been trying to learn how to simulate RIXS maps from FEFF10 but I stuck at RXIS examples as I found some errors and issues there.
1. The comment in the `rixs.sh` is missing…
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1. **Lab Name**: Neuron Simulation Virtual Lab
2. **List of Experiments and Repositories**:
- Modeling resting potentials in Neurons
https://github.com/virtual-labs/exp-modeling-resti…
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In the current implementation in the develop branch only one potential can be given for a calculation.
This limits the flexibility of what can be done with the plugin. However, applying a "potenti…
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It would be nice if one could load the external potential from a file. This would allow for the inclusion of any potential, not only potentials that have simple analytic expressions.
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Hi, I've implemented the ab initio potentials based collision submodel [AbInitio](https://github.com/zhulianhua/AbInitio). It would be interesting if it can be integrated into the OpenFOAM-MNF. #3
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In Monte-Carlo simulations, when working with a fixed framework a nice way to compute the energy is to pre-compute the potential (electrostatic or non-bonded) on a grid, and then interpolate the energ…
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Hello,
I am trying to generate scaffold around a small molecule pdb. I think this is implemented using the potentials.py.
Here is my command:
./scripts/run_inference.py inference.input_pdb=rif_64…