GROMACS Molecular Dynamics GPU-Optimised HPC Server by Yobitel

GROMACS HPC Enterprise Solutions is a repackaged, open-source molecular dynamics simulation engine, optimized for high-performance computing on AWS, with additional charges applied for configuration, automation, and technical support. This Product provides a fully prepared HPC environment with GPU-accelerated GROMACS, pre-installed NVIDIA GPU drivers, CUDA support, OpenMPI, FFT libraries, and performance-tuned configurations. Developed interactive and automated MD workflows in GROMACS by integrating BioBB modules like biobb analysis, biobb common, biobb gromacs, biobb io. This enabled standardized system preparation, simulation execution, data handling, and advanced trajectory analysis, resulting in a reproducible and efficient biomolecular simulation pipeline. GPU-Accelerated GROMACS Environment: GROMACS compiled with CUDA, OpenMPI, FFTW, and optimized numerical libraries for maximum simulation throughput. VMD for Advanced Molecular Visualization: Pre-installed VMD enables real-time visualization of trajectories, molecular structures, and simulation outputs directly in the cloud. BioBB Modules for Workflow Automation: Includes BioBB libraries to streamline molecular modeling, preparation, analysis, and post-processing workflows through automated scripts. Automated Workflow Setup: Startup scripts automatically initialize GPU settings, environment variables, BioBB modules, and visualization tools reducing manual setup and enabling faster simulation launches. Complete Documentation: Step-by-step guidance for launching the instance,running GPU-enabled GROMACS simulations, using VMD for visualization, and executing BioBB workflows