New answers tagged ab-initio-calculations
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Choosing Between a Small Cluster and a Workstation for MD Simulations and Quantum Chemistry Calculations
Go for gaming PCs. Especially if you are using GROMACS. You'll get significantly
more performance out of RTX40NN GPUs and 13th/14th gen. Intel i7s than you will out of pre-built workstations,
and you ...
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How long must a sample last in a molecular dynamics run for it to be considered non-labile?
Unfortunately, there is no good answer to this question. This is because molecular dynamics is not the tool for verifying kinetic stability. And that is because the timescales accessible to sampling ...
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