- Jan 31, 2019
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Axel Kohlmeyer authored
Replace bundled moltemplate distribution with installation instructions only
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Axel Kohlmeyer authored
Combined USER-FEP related updates
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Axel Kohlmeyer authored
Support using fix qeq/shielded with pair style reax/c
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Axel Kohlmeyer authored
Added 4D memory grow routine
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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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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
Optimize performance of create_atoms for large boxes and small regions
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Axel Kohlmeyer authored
compute entropy/atom - enhancement/optimization
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- Jan 30, 2019
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PabloPiaggi authored
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PabloPiaggi authored
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Axel Kohlmeyer authored
Fix in extract() method of pair_thole
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- Jan 29, 2019
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Agilio Padua authored
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- Jan 25, 2019
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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/Commands_pair.txt doc/src/pair_fep_soft.txt doc/src/pair_style.txt doc/src/pairs.txt
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Agilio Padua authored
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Axel Kohlmeyer authored
ENH: Output computes/fixes of with arbitrary number of columns to NetCDF
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- Jan 24, 2019
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Axel Kohlmeyer authored
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Agilio Padua 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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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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Lars Pastewka 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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