Irea Mosquera

icon company @virtualatoms @WMD-group icon location London icon location PhD student in the research groups of Prof Aron Walsh & Dr Alex Ganose

Results 2 issues of Irea Mosquera

Tscale doesn't agree with reversible scaling method?

3 comment

Hi! Thanks for developing such a useful package! I have used the reversible scaling method to calculate free energies at high temperatures (switching from 100 K to 840 K). It...

Improve docstring of `Trajectory` class to clarify variables in the MD setting tuple

Updates: * Fixed documentation of `Trajectory` class: the MD setting tuple corresponds to `(Ti, Tf, tstep, tstep_recorded)` instead of `(Ti, Tf, tstep)` * Add option to provide `matplotlib` style file...