Fix bilayer and dna benchmarks. Add NaN support for checking sim box boundaries in PuReMD. (ca8bbe17) · Commits · SParTA / PuReMD · GitLab

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ca8bbe17

Commit ca8bbe17 authored 8 years ago by Kurt A. O'Hearn

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Fix bilayer and dna benchmarks. Add NaN support for checking sim box boundaries in PuReMD.

parent b18467fd

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puremd_rc_1003/PuReMD/src/box.c 7 additions, 0 deletions

puremd_rc_1003/PuReMD/src/box.c
puremd_rc_1003/PuReMD/src/geo_tools.c 1 addition, 1 deletion

puremd_rc_1003/PuReMD/src/geo_tools.c
puremd_rc_1003/PuReMD/src/reax_types.h 9 additions, 0 deletions

puremd_rc_1003/PuReMD/src/reax_types.h
puremd_rc_1003/data/benchmarks/bilayer/ffield-bio 431 additions, 0 deletions

puremd_rc_1003/data/benchmarks/bilayer/ffield-bio
puremd_rc_1003/data/benchmarks/dna/dna_19733.pdb 1 addition, 1 deletion

puremd_rc_1003/data/benchmarks/dna/dna_19733.pdb

with 449 additions and 2 deletions

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