Advance / NeuralMD is a molecular dynamics calculation software based on Neural Network Potential. A molecular force field is created using the results of first-principles calculations output by Quantum ESPRESSO as training data. This force field is used to perform molecular dynamics calculations on LAMMPS.
- Manual ： https://neuralmd-doc.readthedocs.io/ja/latest/
- Analysis case ： http://case.advancesoft.jp/NeuralMD/index.html
Interfaces in Advance/NanoLabo
Teacher data for Advance/NeuralMD can be created from the Advance/NanoLabo screen.