Multitask machine learning of collective variables for enhanced sampling of rare events

This dataverse contains the source codes, simulation scripts and raw data published in the paper arXiv:2012.03909

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md-plumed.out Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 4.8 KB - MD5: 7afc9968cae917634d66c4060e7a76d1 NDsimulatorpython python source code of NDSimulator
md.png Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 130.4 KB - MD5: a429ea70f434237452c8e874a1d73754 NDsimulatorpython python source code of NDSimulator
md.png Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 146.1 KB - MD5: 8bd6f82b60117062a3069f183f489eca NDsimulatorpython python source code of NDSimulator
md.png Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 121.6 KB - MD5: 96f81409bff781d345496eb7574f2094 NDsimulatorpython python source code of NDSimulator
mploop.py Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 1.8 KB - MD5: 3cd69c632c5c4e1d3bd790ee86eee01d NDsimulatorpython python source code of NDSimulator
multitask.yaml Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 697 B - MD5: 2656ad5f540dcc88f398f3c8d00bd807 NDsimulatorpython python source code of NDSimulator
multitask.yaml Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 735 B - MD5: cd19b833e354029ef29cc35a97880945 NDsimulatorpython python source code of NDSimulator
multitask.yaml Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 734 B - MD5: 076bb9146ca20260ddfaddce23031cbd NDsimulatorpython python source code of NDSimulator
new_b1.png Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 102.9 KB - MD5: 7cb9da06e8c9c63c9430a77abd838b63 NDsimulatorpython python source code of NDSimulator
new_b2.png Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 116.4 KB - MD5: 47017ef35093692bc86bcf3745fcac38 NDsimulatorpython python source code of NDSimulator

md-plumed.out

Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide

Plain Text - 4.8 KB -

NDsimulatorpython