Closed IAlibay closed 3 months ago
IAlibay
commented
3 months ago @mikemhenry @RiesBen @hannahbaumann as discussed in today's call, please put together your ideas on how you would like this to go and/or how you have been doing this until now.
This includes, but is not limited to, any scripts you have been using (e.g. Mike's 1.0 QA script).
IAlibay
commented
3 months ago An additional task here is to check how the behaviour will go if you call openfe gather on a single leg with only one repeat. I can take this on for tomorrow morning.
hannahbaumann
commented
3 months ago I had forgotten that Mike actually already did what I think might be best:
results_p38_0/edge_AB_complex
results_p38_0/edge_AB_complex.json
results_p38_0/edge_AB_solvent
results_p38_0/edge_AB_solvent.json
results_p38_0/edge_CD_complex
...results_p38_1/edge_AB_complex
results_p38_1/edge_AB_complex.json
results_p38_1/edge_AB_solvent
results_p38_1/edge_AB_solvent.json
results_p38_1/edge_CD_complex
...results_p38_2/edge_AB_complex
results_p38_2/edge_AB_complex.json
results_p38_2/edge_AB_solvent
results_p38_2/edge_AB_solvent.json
results_p38_2/edge_CD_complex
...Are there other options?
The OpenFE default is to run all triplicates in one go. This may be ok for standard transformations, but for net charge transformations this could lead to very large walltime needs.
Should we split the simulation in 3 sets of 1 repeat instead?