Add reduce to ambermini?

[choderalab]

Add reduce to ambermini?

[jchodera]

Tagging @swails to see what he thinks.

[swails]

The more you add to ambermini the more of a time sink it becomes to maintain (by the way, AmberTools 16 was released on April 30th).

If reduce is already available in a conda channel, I would say either copy it from there or just add that channel to your conda environment. Excising it into ambermini will be a PITA.

[jchodera]

The more you add to ambermini the more of a time sink it becomes to maintain (by the way, AmberTools 16 was released on April 30th).

Great! What needs to be done to update ambermini to keep it in sync?

If reduce is already available in a conda channel, I would say either copy it from there or just add that channel to your conda environment. Excising it into ambermini will be a PITA.

OK.

[swails]

Great! What needs to be done to update ambermini to keep it in sync?

Not sure. There was a massive reorganization of force fields that happened after I started my new job, and corresponding changes to tleap. The general goal of the FF work was to separate the protein and nucleic acid force fields into separate leaprc files, and files like leaprc.ff14SB were shuffled off into oldff.

I guess what needs to be done is to migrate the changes between AmberTools 15 and AmberTools 16 into ambermini (preferably without getting rid of the fixes for Windows and not having to set AMBERHOME). But that work was a large undertaking and was probably the main reason the release was delayed longer than expected.

[jchodera]

I'll migrate the update discussion to another thread.