Questions tagged [benchmark-timings]
Questions asking for benchmark CPU/GPU timings or timing comparisons.
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Which software is good with generally contracted basis sets?
Recently, I learnt that basis sets can be contracted as segmented (like def2 or 6-31G) or general (like cc-PVTZ, or ANO). The general contraction allows all the primitives to appear in all shells, ...
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votes
1
answer
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Benchmark Timings of Machine Learning Potentials vs Molecular Mechanics Force Fields
Machine learning is an increasingly common tool for developing force fields for molecular dynamics simulations. It's not totally clear what should be considered a machine-learning potential, but let's ...
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How to calculate the computational time required for a MD simulation
I have a ligand and receptor to simulate with MD. These are my specs:
Receptor has 4674 atoms,
Ligand has 273 atoms
CHARMM force field
MD software GROMACS
Computing machine: Amazon g4dn.xlarge (1 GPU ...
- 1,644