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FEASST: Free Energy and Advanced Sampling Simulation Toolkit
The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo and molecular dynamics methods. It is a software written in C++ and python which is made publicly available to aid in reproducibility. It is also provided as a service to the scientific community in which there are few , if any, Monte Carlo programs that support flat histogram methods and advanced sampling algorithms. This software is expected to be updated frequently with new methods.
Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| accrualPeriodicity | irregular |
| bureauCode |
[
"006:55"
]
|
| contactPoint |
{
"fn": "Harold Hatch",
"hasEmail": "mailto:harold.hatch@nist.gov"
}
|
| description | The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo and molecular dynamics methods. It is a software written in C++ and python which is made publicly available to aid in reproducibility. It is also provided as a service to the scientific community in which there are few , if any, Monte Carlo programs that support flat histogram methods and advanced sampling algorithms. This software is expected to be updated frequently with new methods. |
| distribution |
[
{
"accessURL": "https://doi.org/10.18434/M3S095"
},
{
"title": "feasst",
"format": "A GitHub repository",
"accessURL": "https://github.com/usnistgov/feasst",
"description": "A git repository containing the C++ and python source code for the FEASST software. This software can be downloaded from GitHub."
}
]
|
| identifier | 5D00D811BC74B453E0531A570681BC861875 |
| keyword |
[
"C++",
"Monte Carlo",
"flat histogram",
"free energy",
"molecular simulation",
"python"
]
|
| landingPage | https://pages.nist.gov/feasst |
| language |
[
"en"
]
|
| license | https://www.nist.gov/open/license |
| modified | 2017-11-02 |
| programCode |
[
"006:045"
]
|
| publisher |
{
"name": "National Institute of Standards and Technology",
"@type": "org:Organization"
}
|
| theme |
[
"Chemistry: Chemical thermodynamics and chemical properties",
"Chemistry: Theoretical chemistry and modeling",
"Manufacturing: Biomanufacturing",
"Materials : Modeling and computational material science",
"Mathematics and Statistics: Modeling and simulation research",
"Mathematics and Statistics: Numerical methods and software",
"Nanotechnology: Nanomaterials",
"Physics: Biological physics",
"Physics: Thermodynamics"
]
|
| title | FEASST: Free Energy and Advanced Sampling Simulation Toolkit |
