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For submitting OpenMM jobs, a singularity container containers with OpenMM pre-installed is are available .in:
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container=/home/pcw2/bin/openmm-ctbp.sif |
This container does not have OpenSMOG, or other CTBP-specific tools, and they will need to be installed with pip3. For example, to install OpenSMOG:
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If you can not find a container with suitable options available, you may contact Prof. Whitford, or you may be able to use pip3.
Usage example with bash submission script, openmm run python script, and input files can be downloaded below.
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