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senior lecturer @bristolchem (he/him)
I am Andrew R. McCluskey, a scientist, educator, and programmer.
I lead the SCAMs@bristol research group in the School of Chemistry at the University of Bristol.
- Where: Bristol, GB
- Work: Centre for Computational Chemistry, School of Chemistry, University of Bristol
- Contact: Email
- Pronouns: (he/him)
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A Python package for estimating diffusion properties from molecular dynamics simulations.
Python
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ESI for "Accurate estimation of diffusion coefficients and their uncertainties from computer simulation"
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A broad discussion of accurate in periodic centre of mass computation.
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