Introducing Amber for Molecular Dynamics Simulations on Rescale
Blog post from Rescale
Rescale has announced the newest release of the Amber (2014) molecular dynamics suite for CPUs and GPUs, available on their platform. To run Amber simulations on Rescale, users must first purchase a license from www.ambermd.org and then request access through the Rescale platform by signing in, creating a new job, and selecting Amber from the software list, where a Rescale representative will verify license ownership. Once access is granted, users can set up and run simulations, noting that additional hardware fees apply. The document provides a step-by-step guide for accessing Amber on Rescale, including a description of how to run a model of lysozyme with a toluene ligand to gauge performance, and highlights the speedup achieved by using multiple CPUs and GPUs. For assistance, users are encouraged to contact Rescale via email.
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