from Hacker News

Leap – Chemistry Through a Computational Lens

by oumua_don17 on 7/15/24, 7:25 PM with 6 comments

• by flobosg on 7/16/24, 9:10 PM

  Fun fact: LEaP’s original author, Christian Schafmeister, went on to create a Common Lisp implementation that uses C++ and LLVM for applications in molecular nanotechnology: https://www.youtube.com/watch?v=8X69_42Mj-g

• by toddm on 7/15/24, 8:58 PM

  Great to see LEaP (and AMBER) on the front page of HN!

  Note that LEaP is one part of the AmberTools suite of programs and is used to prepare systems for subsequent molecular dynamics simulations.

  - Long-time AMBER disciple/user

• by vapemaster on 7/15/24, 10:45 PM

  not hating on the great amber - but why LEaP on the front page of HN with no context...?

  happy to see some light shown on the grim state of comp chem file formats and their shockingly lossy interconversion but I'm not sure that was the OP's intent?

• by slashdave on 7/15/24, 11:21 PM

  Too bad that the PDB format is depreciated.

  https://www.wwpdb.org/documentation/file-formats-and-the-pdb