AutoParams: An Automated Web-Based Tool To Generate Parameters for Molecular Dynamics Simulations
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资源简介：
Dataset of thirteen (13) compounds used to test the AutoParams webserver. Includes initial PDB files, generated parameters (mol2/frcmod files), and resulting AMBER-formatted MD inputs (prmtop/inpcrd). Additionally, includes 2D structure in PNG format and canonical SMILES string in .smi file format.
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Zenodo创建时间：
2023-07-03
