Acellera-ATM
Acellera-ATM is an Alchemical Transfer Method (ATM) package for the Acellera platform. The implementation is based on the AToM-OpenMM codebase https://github.com/Gallicchio-Lab/AToM-OpenMM by Emilio Gallicchio's lab.
Installation and usage
You can install the Acellera-ATM package via conda or pip. To use conda you need a working conda installation, we recommend using the
Miniforge package for this.
Once conda is installed, you can install the Acellera-ATM package with the following command:
conda create -n atm -y # Create a new conda environment
conda activate atm # Activate the environment
conda install acellera-atm python=3.10 -c acellera -c conda-forge # Install the package
Usage
To use the Acellera-ATM package, you can either use it from command line or from python. You can follow the tutorial here to get started.
Citations
1 maintainer
Metadata
1 maintainer
Release files for acellera-atm 0.1.1
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| File | Size | Uploaded | Provenance | |
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| acellera_atm-0.1.1.tar.gz | 25.6 MB | Without provenance | Details |
Release files / acellera_atm-0.1.1.tar.gz
| Download URL | acellera_atm-0.1.1.tar.gz |
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| Size | 25.6 MB |
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