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Issues: khavernathy/mcmd
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Feature to control max bondlength for specific atom names
enhancement
#78
opened Jan 29, 2024 by
khavernathy
add impropers to default bond parameters detection
enhancement
#73
opened Jun 11, 2019 by
khavernathy
make element determination function more selective
enhancement
#64
opened May 30, 2018 by
khavernathy
do ewald ES energy for periodic optimization, too
enhancement
#62
opened May 19, 2018 by
khavernathy
optimize GPU force; match GPU force w/CPU force in all cases
bug
enhancement
#40
opened Nov 14, 2017 by
khavernathy
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