A Software Tool for Investigation of Allosteric Communication within Protein Structures via Energy Dissipation in Molecular Dynamics Simulations
Project description
The Program applying Energy Dissipation Concept using powerfull OpenMM Molecular Dynamic Toolkit, which also supports the Cuda platform. Each residual energy calculation required for the concept can be calculated using OpenMMs flexible and useful infrastructure.In addition, you can use the package only for energy decomposition. For this, it will be sufficient to specify a XTC or a DCD file in the script.
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distributions
No source distribution files available for this release.See tutorial on generating distribution archives.
Built Distribution
Close
Hashes for mdpertool-0.0.1.dev3-py3-none-any.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 2206ea0fd2a851051eb953a629092375aa707408c1fa03a3416d99dd1505ae7d |
|
| MD5 | 0485e128d129e302f52e14281bdd0b81 |
|
| BLAKE2b-256 | f4c7e71b90a15d9c7c1aa804e211978d12c31010420bf83a0c020074761b5f7c |
