Use OpenMM Molecular Dynamics
Official Neurosnap webserver for accessing OpenMM Molecular Dynamics online.
Overview
Perform all-atom molecular dynamics with OpenMM for proteins, nucleic acids, ligands, solvent, ions, and optional membrane systems.
Neurosnap Overview
The OpenMM Molecular Dynamics online webserver allows anybody with a Neurosnap account to run and access OpenMM Molecular Dynamics, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Runs all-atom molecular dynamics with OpenMM on CUDA GPUs.
- Supports proteins, nucleic acids, uploaded SDF ligands, solvent, ions, and optional CHARMM36 or AMBER19SB membrane setup.
- Uses staged energy minimization, NVT equilibration, NPT equilibration, and production dynamics.
- Returns final structures, trajectories, OpenMM state data, serialized systems, and run summaries.
- Input structures are expected to be chemically complete and are not automatically repaired.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
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API Request
Access OpenMM Molecular Dynamics using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using OpenMM Molecular Dynamics in publications or research outputs.
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Eastman, P. et al. OpenMM 7: Rapid development of high performance algorithms for molecular dynamics. PLOS Computational Biology, 2017. https://doi.org/10.1371/journal.pcbi.1005659. |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |
Job Note
Provide a name or description for your job to help you organize and track its results. This input is solely for organizational purposes and does not impact the outcome of the job.
Inputs & Configuration
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Review your configuration, then confirm the estimated credit cost before you run the job.
Note that credit estimates are not guaranteed and runtime can vary depending on inputs and settings.
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