From Atoms to Algorithms: GPU Acceleration of Molecular Dynamics, DFT, and QM/MM Simulations
This talk highlights advances in GPU-accelerated molecular simulations and the hardware that enables them. We will begin with an overview of modern GPU architectures, supercomputers, and programming models that leverage massive parallelism for scientific computing. We will then discuss GPU-optimized molecular dynamics simulations with Amber and quantum chemistry calculations with QUICK, a massively parallel Hartree-Fock and DFT program that performs all major computations on GPUs. Together, these tools enable efficient QM/MM molecular dynamics simulations across diverse GPU platforms. Advances in software and GPU technology are thus transforming the scale and accuracy of simulations for complex chemical and biological systems.
Remote event