![]() Intelligent Resolution: Integrating Cryo-EM with AI-Driven Multi-Resolution Simulations to Observe the SARS-CoV-2 Replication-Transcription Machinery in Action, IJHPCA, 2022 ![]() #COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol, IJHPCA, 2022 The Coronavirus in a Tiny Drop, VMD visualizations of aerosolized SARS-CoV-2, NYT, 2021 Human Learning for Molecular Simulations: The Collective Variables Dashboard in VMD, JCTC, 2022ĪNARI: A 3D Rendering API Standard, CiSE, 2022 Pre-installed at supercomputer centers, and now jointly with VMD as NAMD is available free-of-charge as source code, precompiled binaries, More on new features in the 2.12 release of NAMD can be found ![]() With both the semi-empirical code MOPAC and the ab initio/DFT code ORCA. With the ability to modify and reload the molecular structure,Įnabling development of grand canonical and constant pH ensemble methods,Īs well as an optional Python interface for advanced on-the-fly analysis.įinally, NAMD 2.12 provides a complete, no-recompilation-needed NAMD 2.12 builds on the asynchronous multi-copy scripting capabilities introduced in NAMD 2.12 is also optimized for the new Intel Xeon Phi KNL processors found in Single-node simulations of smaller systems. NVIDIA GPU-accelerated simulations with NAMD 2.12 are up to three times asįast as 2.11, particularly for implicit solvent simulations and Provides major enhancements in performance, flexibility, and accuracy,Ĭomplementing the greatly enhanced usability provided by the Is distributed free of charge, and includes source code. VMD supports computers running MacOS X, Unix, or Windows, VMD is a molecular visualization program for displaying, animating,Īnd analyzing large biomolecular systems using 3-D graphics and
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