Data scheme and data format for transferable force fields for molecular simulation
Abstract A generalized data scheme for transferable classical force fields used in molecular simulations, i.e. molecular dynamics and Monte Carlo simulation, is presented. The data scheme is implemented in an SQL-based data format. The data scheme and data format is machine readable, re-usable, and...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-07-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-023-02369-8 |