Published September 10, 2024 | Version v3
Software Open

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

Files (88.3 MB)

Name Size Download all
md5:d70433951b6c0a27ff7e6f5763e645ca
86.8 MB Download
md5:14ed7875e328f4244525074e69939812
961.7 kB Download
md5:6635b4b0ff8e0636f9974295572e3cb3
574.0 kB Download
md5:dba1645ff8bd9195151a0e4a9e361d02
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