OpenAWSEM and Open3SPN2 are open-source, cross-compatible implementations of coarse-grained models for protein (AWSEM) and DNA (3SPN2) molecular dynamics simulations within the OpenMM framework. These new implementations retain the chemical accuracy and intrinsic efficiency of the original models, while adding GPU acceleration and the ability to easily modify the forcefield using OpenMM's Custom Forces software framework. By utilizing GPUs, OpenAWSEM and Open3SPN2 achieve a significant speedup in protein and protein-DNA simulations, making them suitable for simulating large proteins and protein-DNA systems. These codes provide a useful tool for the molecular biophysics community, facilitating the study of protein folding, protein-DNA binding, and other cellular processes.
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Installation
OpenAWSEM installation
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