Published June 11, 2021
| Version v3
Dataset
Open
Example run script for ligand dissociation in wepy
Description
This provides an example script for initializing a wepy script with files from CHARMM-GUI. The wepy software and installation instructions can be found here: https://github.com/ADicksonLab/wepy .
Files
Files
(479.5 MB)
| Name | Size | |
|---|---|---|
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md5:6ade03fa064a50807be490807640f56a
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19.1 MB | Download |
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md5:ae2d7dcd892ceac1eba066d9ce731694
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4.9 MB | Download |
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md5:36feb523516a8930fcbae89a20e4e27c
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2.7 MB | Download |
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md5:a31d1f701f9f023452b03251563e53fa
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5.7 MB | Download |
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md5:3f7e4998d46687ea9ecc2a6509587f94
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2.5 kB | Download |
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md5:819d1c2e0c89cea7084d8c629b6e4ce5
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4.7 kB | Download |
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md5:62148b1d58cb016d1dac1bcab55409cb
|
447.2 MB | Download |
Additional details
Funding
- National Institutes of Health
- Revealing the Ligand Binding Landscape with Advanced Molecular Simulation Methods 1R01GM130794-01