search

SSAGESLabs / PySAGES

Python Suite for Advanced General Ensemble Simulations
Other
64 stars 26 forks source link

Make analyze more flexible #239

Open pabloferz opened 1 year ago

pabloferz commented 1 year ago

We should give the user the ability to switch free energy integration routines. We can provide this as an argument to analyze.

CC @ricalessandri

ricalessandri commented 1 year ago

As part of this, we should take care of fixing something in the functions that generate the free energy of FUNN and ABF. In fact, they show some systematic error (left), that gets fixed if the forces are integrated using this py script from the SSAGES repo (right):

Screen Shot 2023-01-10 at 3 34 18 PM Screen Shot 2023-01-10 at 3 38 40 PM
ricalessandri commented 1 year ago

This is how the integration error seem to look in 1D CV case (butane w/ HOOMD-blue and FUNN):

Screen Shot 2023-01-10 at 3 42 27 PM
pabloferz commented 1 year ago

https://github.com/SSAGESLabs/PySAGES/pull/249 should help at least with the errors you are seeing here. The more flexible interface for analyze still needs some tinkering.