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Improve docs by giving multidimensional example for GROMACS #63
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@dotsdl if you manage to give some thoughts to docs then this might be one of the examples to address. |
@davidlmobley do we have an example for this case in alchemtest? |
Not in alchemtest yet that I'm aware of. I'm checking in the group for data and will revisit after that. If you don't hear back please harass me. |
Btw. If you don't want to use the lambda values as index explicitly you can also use |
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For those less familiar with
pandas
it would probably be helpful to give an example of GROMACS analysis where two lambda values are changed simultaneously; right now the docs only give an example with a single lambda variable, which makes the syntax less complex. For two dimensions I ended up with something likembar.delta_f_.loc[[(0.0, 0.0)], [(1.0, 1.0)]]
but figuring out the right placement of brackets and parens was tricky to me (I'm still a pandas newb).The text was updated successfully, but these errors were encountered: