Rafael Ravedutti
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022aa75c75
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Add cutoff radius and skin as parameters of simulation
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-28 22:34:42 +01:00 |
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Rafael Ravedutti
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ed2929c813
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Add percentage of atoms within cutoff radius when using LAMMPS reference version
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-25 14:40:33 +01:00 |
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Rafael Ravedutti
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1a708f2d3b
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Add PDB reading functions to lammps variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-02-24 15:17:51 +01:00 |
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Rafael Ravedutti
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aa0f4048d0
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Rename default directory to lammps and reorganize gromacs variant steps
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2022-01-25 21:00:11 +01:00 |
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