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Repository xtb_molecular_optimization
Name: xtb_molecular_optimization
Owner: recetox
Synopsis: Performs semiempirical molecular optimization.
The xtb molecular optimization tool is based on the Semiempirical Tight Binding method GFNn-xTB implemented in the 
xtb (extended tight binding) program package. It handles coord and XYZ input formats, and optimize calculations at three 
convergence levels.
Content homepage: https://github.com/grimme-lab/xtb
Development repository: https://github.com/RECETOX/galaxytools/tree/master/tools/xtb
Link to this repository: https://toolshed.g2.bx.psu.edu/view/recetox/xtb_molecular_optimization/6e1ef071fffc
Clone this repository: hg clone https://toolshed.g2.bx.psu.edu/repos/recetox/xtb_molecular_optimization
Type: unrestricted
Revision: 2:6e1ef071fffc
This revision can be installed: True
Times cloned / installed: 94

Contents of this repository

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Name Description Version Minimum Galaxy Version
Semiempirical quantum mechanical molecular optimization method 6.6.1+galaxy3 21.09

Categories
Metabolomics - Tools for use in the study of Metabolomics