- Jan 24, 2019
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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https://github.com/agiliopadua/lammpsAxel Kohlmeyer authored
Merge branch 'core_soft' of https://github.com/agiliopadua/lammps into combined-user-fep-soft-updates Resolved Conflicts: doc/src/compute_fep.txt doc/src/fix_adapt_fep.txt
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https://github.com/evoyiatzis/lammpsAxel Kohlmeyer authored
Merge branch 'soft_class2_potentials' of https://github.com/evoyiatzis/lammps into combined-user-fep-soft-updates
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Axel Kohlmeyer authored
Fix mistake in mixing rules for mm3/switch3
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Steven Vandenbrande authored
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Axel Kohlmeyer authored
Add USER-YAFF package for MOF simulations with QuickFF
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Axel Kohlmeyer authored
Bond/react: add reaction constraints support
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Axel Kohlmeyer authored
USER-CGDNA PDF docs update
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Axel Kohlmeyer authored
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- Jan 23, 2019
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Agilio Padua authored
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Agilio Padua authored
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Agilio Padua authored
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jrgissing authored
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jrgissing authored
introduce a distance constraint between any two reaction-site atoms, in order for reaction to occur
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- Jan 22, 2019
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Evangelos Voyiatzis authored
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Evangelos Voyiatzis authored
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Evangelos Voyiatzis authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Steven Vandenbrande authored
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Oliver Henrich authored
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Oliver Henrich authored
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Steven Vandenbrande authored
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Steven Vandenbrande authored
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Jacob Gissinger authored
rebase
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- Jan 21, 2019
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Evangelos Voyiatzis authored
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- Jan 20, 2019
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Evangelos Voyiatzis authored
There are several potentials that contain the method extract() but they are not included in the "fix adapt" and "fix adapt/fep" A small update of the list is attempted here. The same potentials might be added to the documentation of fix_adapt if it is useful.
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- Jan 18, 2019
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Axel Kohlmeyer authored
Optimize Kokkos SNAP energy calculation
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Stan Moore authored
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Axel Kohlmeyer authored
Fix bug in virial calculation for impropers fourier and umbrella
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Axel Kohlmeyer authored
bond/react: strict reaction limit and serial compilation bugfix
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jrgissing authored
also, fixes a bug in the 'serial' build introduced in #1099, wherein no reactions could occur in some cases
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- Jan 15, 2019
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Steven Vandenbrande authored
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- Jan 14, 2019
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Evangelos Voyiatzis authored
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Evangelos Voyiatzis authored
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Evangelos Voyiatzis authored
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