NAMDTheoretical and Computational Biophysics Group
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About
NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. Based on Charm++ parallel objects, it scales from desktop and laptop computers to high-end parallel platforms, hundreds of cores for typical simulations, and beyond 500,000 cores for the largest simulations. NAMD is built for researchers who need to simulate large molecular systems efficiently while preserving compatibility with widely used molecular modeling workflows. It uses the popular molecular graphics program VMD for simulation setup and trajectory analysis, and it is file-compatible with AMBER, CHARMM, and X-PLOR. It is designed to support biomolecular simulations involving proteins, membranes, nucleic acids, solvents, ions, and other molecular systems where atomic interactions and time-dependent motion need to be studied in detail.
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About
QSimulate offers a suite of quantum simulation platforms that leverage quantum mechanics to solve complex, industrial-scale problems in life sciences and materials science. The QSP Life platform provides unique quantum-powered methods for drug discovery and optimization, enabling first-of-a-kind quantum simulations of ligand-protein interactions applicable throughout the computational drug discovery process. The QUELO platform performs hybrid quantum/classical free energy calculations, offering users the ability to run relative free energy calculations using the free energy perturbation (FEP) approach. Additionally, QSimulate's technology enables groundbreaking advances in quantum mechanics/molecular mechanics (QM/MM) simulations for large protein modeling. For materials science, the QSP Materials platform democratizes quantum mechanical simulations, allowing experimentalists to automate complex workflows without the need for specialization.
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Platforms Supported
Windows
Supported
Mac
Supported
Linux
Supported
Cloud
Not Supported
On-Premises
Not Supported
iPhone
Not Supported
iPad
Not Supported
Android
Not Supported
Chromebook
Not Supported
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Platforms Supported
Windows
Not Supported
Mac
Not Supported
Linux
Not Supported
Cloud
Supported
On-Premises
Not Supported
iPhone
Not Supported
iPad
Not Supported
Android
Not Supported
Chromebook
Not Supported
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Audience
Biophysicists, biologists, and simulation researchers requiring a biomolecular simulation tool for desktops, clusters, GPUs, and supercomputers
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Audience
Computational chemists and materials scientists in search of a solution to accelerate drug discovery and materials development through automated, scalable, and high-fidelity modeling
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Support
Phone Support
Not Supported
24/7 Live Support
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Online
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Support
Phone Support
Supported
24/7 Live Support
Not Supported
Online
Supported
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API
Offers API
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API
Offers API
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Pricing
Free
Free Version
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Free Trial
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Pricing
No information available.
Free Version
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Free Trial
Not Supported
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Reviews/
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Reviews/
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Training
Documentation
Supported
Webinars
Not Supported
Live Online
Not Supported
In Person
Not Supported
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Training
Documentation
Supported
Webinars
Not Supported
Live Online
Supported
In Person
Supported
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Company InformationTheoretical and Computational Biophysics Group
Founded: 2006
United States
www.ks.uiuc.edu/Research//namd/
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Company InformationQSimulate
United States
qsimulate.com/home
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Integrations
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Integrations
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