Published July 3, 2023
| Version v1
Dataset
Open
AutoParams: An Automated Web-Based Tool To Generate Parameters for Molecular Dynamics Simulations
Description
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.
Files
Files
(2.1 MB)
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md5:713538a44d2606717939b67b5f7d322e
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226.1 kB | Download |
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md5:ec76e669136192e12768010f96c42a90
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183.2 kB | Download |
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md5:e85b50e4b198da9ff1b31e026d1c766f
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176.6 kB | Download |
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md5:4f612c6a649d15ce8bbc9d03b6211f3d
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211.9 kB | Download |
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md5:080db6a2a1a71485a6f30c00abb9125d
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183.8 kB | Download |
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md5:68624a863943ac6d3fabda9001f425ed
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191.6 kB | Download |
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md5:e18ffcb8d3e6db013a345f11f8bbbc91
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193.6 kB | Download |
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md5:7938b2bbb63191a84a70460cd3f973fe
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183.7 kB | Download |
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md5:0122a10c668de4bc1147275652fbf96d
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140.8 kB | Download |
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md5:f841cfbbfeb9e390ab77ffac10876962
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118.2 kB | Download |
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md5:b9369117da3066262da05e056e6474e1
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98.3 kB | Download |
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md5:81c57d552e25081beecd93d56490b913
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111.6 kB | Download |
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md5:14d464d1c4ff4dc5c82fc4af34bb3cbe
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124.8 kB | Download |