Please read the following information about Molreac before proceeding to the application
Advanced Molecular Dynamics Reactor
Welcome to Molreac
Molreac is a cutting-edge molecular dynamics reactor based on active learning and enhanced sampling, developed and led by Professor Li Weiying's research group at Tongji University. It is specifically designed for automated exploration of key nodes in pollutant reaction pathways and comprehensive potential energy surface exploration.
Our preliminary technical approach has been successfully validated in the study of photocatalytic acetic acid decomposition [1]. The subsequent development of this program has received prestigious support from the Ministry of Education of China Peking University and the AI for Science Institute (AISI), for which the authors express sincere gratitude.
After 3 years of intensive iteration, Molreac currently offers two main versions: Molreac:Zero and Molreac:One
Molreac:Zero contains all parameters and technical details for potential energy surface exploration, including:
• Automatic construction of enhanced sampling parameters
• Artificial force-velocity guidance for molecular collisions
• Automated wavefunction analysis workflows
However, this comprehensive approach means that non-developers face certain learning costs (especially requiring significant time to learn post-processing of simulation results).
Molreac:ONE was developed with environmental applications in mind, simplifying and automating parameter configuration and post-processing as much as possible.
With extensive automation integration, you now only need to prepare:
• The pollutant molecule
• Computational accuracy level
• Number of computational cores
A calculation for a 20-atom pollutant typically takes 12-50 minutes to complete, so please be patient after submitting your calculation.
Upon completion, a .reacnet result file will be provided. This is a compressed format designed to reduce server data transmission and cache usage. You can download ReacNet Analyzer Pro v2.0 to reconstruct and analyze the reacnet file. Finally, you will obtain reconstructed HTML files for all reaction nodes and visualization of reaction pathway results.
Molreac:Zero Service: https://www.bohrium.com/apps/molreac
Molreac:ONE Service (Long-term Support): https://www.bohrium.com/apps/molreacone
Detailed Introduction: Please visit the Bohrium page for related links and learning materials
ReacNet Analyzer Pro v2.0: https://github.com/PhelanShao/reaction_network
[1] https://chemrxiv.org/engage/chemrxiv/article-details/67a2fb1881d2151a0238c1ab
For detailed information about Molreac, please visit the related links on the Bohrium page for learning materials and video tutorials.
Molecular Nano Reactor