Revert #1159, LJ 12-6-4 term needs more testing#1160
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drroe merged 10 commits intoAmber-MD:masterfrom Feb 5, 2026
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February 5, 2026 12:27
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I want to make sure I can faithfully reproduce sander/pmemd LJ 12-6-4 energies in cpptraj before committing. Will need to do more testing.
Sorry @pengfeili1 , this is on me for committing too early. I'm going to attach the files that were changed in #1159 here so they are easy to recover. I will continue working on the LJ 12-6-4 code and try to get it incorporated in this branch: https://github.com/drroe/cpptraj/tree/prepareforleap.remote.buildatom
That code will soon become version 7 of cpptraj.
cpptraj.lj1264.files.tar.gz