Guillermo Pérez-Hernández

icon indicating a website link https://gph82.github.io/

icon company Charité Universitätsmedizin Berlin icon location Berlin

Results 39 comments of Guillermo Pérez-Hernández

Added atom selection for SASA

ok, opening the PR then

Added atom selection for SASA

Jep. I wrestled with the C code some months ago and kept using my local fork which had some shameless hacks. Soon-ish I'll have some time for this and get...

don't allow non-sorted or non-unique indices in atom_slice

Hi, just this was marked as stale, but I knew this had come up before: https://github.com/mdtraj/mdtraj/issues/1343 Edit: Deleted the mention to #1577, that was a different thing

Interaction of iwd.gui_style='ngl' with CSS when using jupyter-nbconvert --to html

Hey, man, thanks a lot for looking into this, don't worry about the late reply :wink: I would not have found this alone, I think, but I can't really follow...

Order of coarse grained states in coarse grained flux unclear

Is this a duplicate of #981 ?

Order of coarse grained states in coarse grained flux unclear

Sorry, got it. I also thought they'd be sorted by committor anyways, and not randomly. Thanks!

[compute_contacts] new option for optarg scheme="backbone", tests added

Hi :wave: @sukritsingh greetings from Berlin!

Text size

Yes, figure size and fontsize interplay are now different. It's a bit complicated at the moment to homogenize everything but I am working on it at the moment. Will update...

Interface_analyser memory problem

@hbat1 this is not the image size issue you posted at the end of #8 ... can you check if decreasing the chunksize solves this?

Add atom selection via atom_indices to SASA computation (try #2, three years after)

@mattwthompson sorry to pull your attention but I saw you reviewing #1849, any chance this could get reviewed and hopefully merged? Thanks!