pymbar

Name	pymbar JSON
Version	4.0.3 JSON
	download
home_page	http://github.com/choderalab/pymbar
Summary	Python implementation of the multistate Bennett acceptance ratio (MBAR) method
upload_time	2024-03-21 17:25:58
maintainer	None
docs_url	None
author	Levi N. Naden and Jaime Rodriguez-Guerra and Michael R. Shirts and John D. Chodera
requires_python	>=3.6
license	MIT
keywords	molecular mechanics forcefield bayesian parameterization
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            Pymbar (https://simtk.org/home/pymbar) is a library
that provides tools for optimally combining simulations
from multiple thermodynamic states using maximum likelihood
methods to compute free energies (normalization constants)
and expectation values from all of the samples simultaneously.



            

Raw data

            {
    "_id": null,
    "home_page": "http://github.com/choderalab/pymbar",
    "name": "pymbar",
    "maintainer": null,
    "docs_url": null,
    "requires_python": ">=3.6",
    "maintainer_email": null,
    "keywords": "molecular mechanics, forcefield, Bayesian parameterization",
    "author": "Levi N. Naden and Jaime Rodriguez-Guerra and Michael R. Shirts and John D. Chodera",
    "author_email": "levi.naden@choderalab.org, jaime.rodriguez-guerra@choderalab.org, michael.shirts@virginia.edu, john.chodera@choderalab.org",
    "download_url": "https://files.pythonhosted.org/packages/ff/25/9d149a5bb62a55792ceeb9058fa75996490141017a2a6a1f6a8978540026/pymbar-4.0.3.tar.gz",
    "platform": null,
    "description": "Pymbar (https://simtk.org/home/pymbar) is a library\nthat provides tools for optimally combining simulations\nfrom multiple thermodynamic states using maximum likelihood\nmethods to compute free energies (normalization constants)\nand expectation values from all of the samples simultaneously.\n\n\n",
    "bugtrack_url": null,
    "license": "MIT",
    "summary": "Python implementation of the multistate Bennett acceptance ratio (MBAR) method",
    "version": "4.0.3",
    "project_urls": {
        "Homepage": "http://github.com/choderalab/pymbar"
    },
    "split_keywords": [
        "molecular mechanics",
        " forcefield",
        " bayesian parameterization"
    ],
    "urls": [
        {
            "comment_text": "",
            "digests": {
                "blake2b_256": "81d9adf833614ea03f92eccd45274dd31eef2e6d06a301216f21dc6cfdc7c17f",
                "md5": "5f6c14cdbb3172d3d3a8287f40ab86c0",
                "sha256": "302bc12199ab8bb234cac381ed11c63b2c1376f57ff8550cb6ecdb34276d9ef8"
            },
            "downloads": -1,
            "filename": "pymbar-4.0.3-py3-none-any.whl",
            "has_sig": false,
            "md5_digest": "5f6c14cdbb3172d3d3a8287f40ab86c0",
            "packagetype": "bdist_wheel",
            "python_version": "py3",
            "requires_python": ">=3.6",
            "size": 107398,
            "upload_time": "2024-03-21T17:25:57",
            "upload_time_iso_8601": "2024-03-21T17:25:57.109726Z",
            "url": "https://files.pythonhosted.org/packages/81/d9/adf833614ea03f92eccd45274dd31eef2e6d06a301216f21dc6cfdc7c17f/pymbar-4.0.3-py3-none-any.whl",
            "yanked": false,
            "yanked_reason": null
        },
        {
            "comment_text": "",
            "digests": {
                "blake2b_256": "ff259d149a5bb62a55792ceeb9058fa75996490141017a2a6a1f6a8978540026",
                "md5": "39fbb4aca909e85e5fa7dec83b15fe71",
                "sha256": "d38868e515631eb6bbf306448bfdf166bd82f7b887935eaf4b681f40628be9ff"
            },
            "downloads": -1,
            "filename": "pymbar-4.0.3.tar.gz",
            "has_sig": false,
            "md5_digest": "39fbb4aca909e85e5fa7dec83b15fe71",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": ">=3.6",
            "size": 115955,
            "upload_time": "2024-03-21T17:25:58",
            "upload_time_iso_8601": "2024-03-21T17:25:58.344360Z",
            "url": "https://files.pythonhosted.org/packages/ff/25/9d149a5bb62a55792ceeb9058fa75996490141017a2a6a1f6a8978540026/pymbar-4.0.3.tar.gz",
            "yanked": false,
            "yanked_reason": null
        }
    ],
    "upload_time": "2024-03-21 17:25:58",
    "github": true,
    "gitlab": false,
    "bitbucket": false,
    "codeberg": false,
    "github_user": "choderalab",
    "github_project": "pymbar",
    "travis_ci": false,
    "coveralls": false,
    "github_actions": true,
    "appveyor": true,
    "lcname": "pymbar"
}