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OpenMM: Difference between revisions
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Here <code>openmm_input.py</code> is a Python script loading Amber files, creating the OpenMM simulation system, setting up the integration, and running dynamics. An example is available [https://mdbench.ace-net.ca/mdbench/idbenchmark/?q=129 here]. | Here <code>openmm_input.py</code> is a Python script loading Amber files, creating the OpenMM simulation system, setting up the integration, and running dynamics. An example is available [https://mdbench.ace-net.ca/mdbench/idbenchmark/?q=129 here]. | ||
= Performance and benchmarking = | = Performance and benchmarking = <!--T:12--> | ||
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A team at [https://www.ace-net.ca/ ACENET] has created a [https://mdbench.ace-net.ca/mdbench/ Molecular Dynamics Performance Guide] for Alliance clusters. | A team at [https://www.ace-net.ca/ ACENET] has created a [https://mdbench.ace-net.ca/mdbench/ Molecular Dynamics Performance Guide] for Alliance clusters. | ||
It can help you determine optimal conditions for AMBER, GROMACS, NAMD, and OpenMM jobs. The present section focuses on OpenMM performance. | It can help you determine optimal conditions for AMBER, GROMACS, NAMD, and OpenMM jobs. The present section focuses on OpenMM performance. | ||