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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91 to 100 of 156 Results

new_plot.py Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 7.0 KB - MD5: ec2ad40eeac7d01cb72545c9a65ae88c NDsimulatorpython python source code of NDSimulator
oneway.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 628 B - MD5: 28c483af03b2d9248b6393ae5083f6aa NDsimulatorpython python source code of NDSimulator
oneway.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 632 B - MD5: 14d2bd0c5cf14afb4b5f87a7a0bd21c1 NDsimulatorpython python source code of NDSimulator
oneway.json Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 627 B - MD5: dfcfc2825b65beb83480b0f5ff3e2b0a NDsimulatorpython python source code of NDSimulator
pe.yaml Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 684 B - MD5: 5c347b889a4ec262ddfa02e8f5ea5826 NDsimulatorpython python source code of NDSimulator
pe.yaml Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 711 B - MD5: c5c000efc7fde47d85010c5651bf3ba2 NDsimulatorpython python source code of NDSimulator
pe.yaml Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 709 B - MD5: 90e12a39b53a930cb2a14a490c0e91b3 NDsimulatorpython python source code of NDSimulator
preprocess.py Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 1.7 KB - MD5: 23a690b9880e4dd93d4b981cfa0a4c86 NDsimulatorpython python source code of NDSimulator
produce.py Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 1.0 KB - MD5: 5b5bbc1733c798787636c7fa1529ff0d NDsimulatorpython python source code of NDSimulator
rawhist.py Dec 30, 2021 - Multitask machine learning collective variable for 5D models and alanine dipeptide Plain Text - 3.6 KB - MD5: d69f29eeff6693fc2c73b928d027b664 NDsimulatorpython python source code of NDSimulator

new_plot.py

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

Plain Text - 7.0 KB -

NDsimulatorpython