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README | H A D | 30-Sep-2021 | 493 | 9 | 6 | |
angle_cross.cpp | H A D | 30-Sep-2021 | 9.9 KiB | 345 | 229 | |
angle_cross.h | H A D | 30-Sep-2021 | 1.4 KiB | 57 | 25 | |
angle_mm3.cpp | H A D | 30-Sep-2021 | 7.7 KiB | 287 | 175 | |
angle_mm3.h | H A D | 30-Sep-2021 | 1.3 KiB | 57 | 25 | |
bond_mm3.cpp | H A D | 30-Sep-2021 | 6.2 KiB | 222 | 126 | |
bond_mm3.h | H A D | 30-Sep-2021 | 1.3 KiB | 57 | 25 | |
improper_distharm.cpp | H A D | 30-Sep-2021 | 7.8 KiB | 269 | 168 | |
improper_distharm.h | H A D | 30-Sep-2021 | 1.1 KiB | 46 | 22 | |
improper_sqdistharm.cpp | H A D | 30-Sep-2021 | 7.8 KiB | 269 | 168 | |
improper_sqdistharm.h | H A D | 30-Sep-2021 | 1.2 KiB | 46 | 22 | |
pair_lj_switch3_coulgauss_long.cpp | H A D | 30-Sep-2021 | 22.1 KiB | 678 | 516 | |
pair_lj_switch3_coulgauss_long.h | H A D | 30-Sep-2021 | 2.5 KiB | 92 | 39 | |
pair_mm3_switch3_coulgauss_long.cpp | H A D | 30-Sep-2021 | 22.4 KiB | 681 | 517 | |
pair_mm3_switch3_coulgauss_long.h | H A D | 30-Sep-2021 | 2.5 KiB | 92 | 39 |
README
1This package implements the styles that are needed to use typical force fields 2generated by QuickFF for the simulation of metal-organic frameworks. The 3QuickFF methodology is detailed in following papers: 4 Vanduyfhuys et al., J. Comput. Chem., 36 (13), 1015-1027 (2015) https://doi.org/10.1002/jcc.23877 5 Vanduyfhuys et al., J. Comput. Chem., 39 (16), 999-1011 (2018) https://doi.org/10.1002/jcc.25173 6The corresponding software package can be found on http://molmod.github.io/QuickFF 7 8 9