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OpenMM: Difference between revisions
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=Introduction= | =Introduction= | ||
OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that makes it unique among MD simulation packages. | OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that makes it unique among MD simulation packages. | ||
= Job submission = | |||
= Running Simulation with AMBER Topology and Restart Files = | |||
== Preparing Python Virtual Environment == | |||
== Job submission == | |||
Below is a job script for a simulation using one A100 GPU. | Below is a job script for a simulation using one A100 GPU. | ||
{{File | {{File | ||