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Wolf2Pack - Portal Based Atomistic Force-Field Development
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DOI：10.1021/ci300290g.png)
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摘要
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In this contribution we introduce the technical concept and implementation details concerning the front end of our force-field optimization workflow package for intramolecular degrees of freedom, called Wolf(2)Pack. The package's design follows our belief that parameter optimization should be a user-driven, but program guided, workflow with specific modular tasks that reduce human errors and save time. Through this design, parameter optimization becomes more reliable and reproducible. Wolf(2)Pack can integrate common force fields from different research areas, allowing the user to optimize balanced parameters; alternatively users can develop highly specialized force fields that suite their chemical systems. Included in the package's front end is a force-field and molecular database whose contents facilitate parameter optimization. Wolf2Pack can be accessed at www.wolf2pack.com.
Keyword:
MOLECULAR-DYNAMICS
WORKFLOW
PARAMETERIZATION
SIMULATIONS
AUTOMATION
PERCEPTION
ALGORITHMS
MECHANICS
DESIGN
期刊
IF:
5.3
论文数:
9.1K
被引数:
4.0W
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