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ForceBalance : Automatic Optimization of Force Fields

eagle-i ID

http://shared.eagle-i.net/i/0000013a-4ada-3d3a-5291-c33f80000000

Resource Type

  1. Software

Properties

  1. Resource Description
    ForceBalance is a force field optimization software package. It improves the accuracy of force fields by automatically tuning the force field parameters to match supplied reference data from experimental measurements and high-level calculations. The main goal of ForceBalance is to advance the force field development process by applying a highly general and systematic procedure with explicitly specified input data and optimization algorithms, paving the way to higher accuracy force fields, improved reproducibility, and well-defined scopes of validity and error estimation for the parameters. The optimization framework is highly versatile in terms of both the force field and the reference data; virtually any force field belonging to any software can be optimized, and the reference data can include experimental measurements and/or high-level quantum computations. Users of this program are highly encouraged to contact me (Lee-Ping) for more information! Keywords: balance, force field, gromacs, openmm, optimization, parameterization, potential
  2. Contact
    Wang, Lee-Ping
  3. Used by
    Stanford University
  4. Operating System
    Any
  5. Operating System
    Linux
 
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Provenance Metadata About This Resource Record

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The eagle-i Consortium is supported by NIH Grant #5U24RR029825-02 / Copyright 2016