Published September 10, 2024
| Version v3
Software
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3-hydroxyflavone models to be used with ML-server
Description
3-hydroxyflavone models to be used in ML-server for ground and excited state ML/MM simulations.
avail_models.tar.gz
contains all the data necessary to load the GPX models;models_3HF.py
contains the implementation of such models;input_3HF_meoh.tar.gz
contains the amber input files (parameters, coordinates, plumed file and amber keywords) for running a simulation of 3-hydroxyflavone in methanol;input_3HF_mch.tar.gz
contains the amber input files (parameters, coordinates, plumed file and amber keywords) for running a simulation of 3-hydroxyflavone in methylcyclohexane.
Files
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(88.3 MB)
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md5:d70433951b6c0a27ff7e6f5763e645ca
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md5:6635b4b0ff8e0636f9974295572e3cb3
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26.5 kB | Download |
Additional details
Dates
- Available
-
2024-07-25
Software
- Repository URL
- https://github.com/Molecolab-Pisa/ML-server
- Programming language
- Python
- Development Status
- Active