Wei-Tse Hsu

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icon location Oxford icon location Postdoctoral researcher in @bigginlab at University of Oxford. Keen on computational chemistry, biophysics, machine learning, and education.

Results 2 issues of Wei-Tse Hsu

A problem with slicing in subsampling

6 comment

Hi `alchemlyb` developers, Thank you all for the development of this package. I was using `alchemlyb` to analyze some output files from the simulation performed by GROMACS. When using the...

preprocessors

A problem of file parsing for simulations with multiple coupled states

3 comment

Hi `alchemlyb` developers, I was running a Hamiltonian replica exchange simulation of 140 states, with the first 4 states being the coupled states (\lambda_{coul}, \lambda_{vdw}, \lambda_{restr}) = (0, 0, 0)...

parsers