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..03-May-2022-

READMEH A D30-Sep-2021493 96

angle_cross.cppH A D30-Sep-20219.9 KiB345229

angle_cross.hH A D30-Sep-20211.4 KiB5725

angle_mm3.cppH A D30-Sep-20217.7 KiB287175

angle_mm3.hH A D30-Sep-20211.3 KiB5725

bond_mm3.cppH A D30-Sep-20216.2 KiB222126

bond_mm3.hH A D30-Sep-20211.3 KiB5725

improper_distharm.cppH A D30-Sep-20217.8 KiB269168

improper_distharm.hH A D30-Sep-20211.1 KiB4622

improper_sqdistharm.cppH A D30-Sep-20217.8 KiB269168

improper_sqdistharm.hH A D30-Sep-20211.2 KiB4622

pair_lj_switch3_coulgauss_long.cppH A D30-Sep-202122.1 KiB678516

pair_lj_switch3_coulgauss_long.hH A D30-Sep-20212.5 KiB9239

pair_mm3_switch3_coulgauss_long.cppH A D30-Sep-202122.4 KiB681517

pair_mm3_switch3_coulgauss_long.hH A D30-Sep-20212.5 KiB9239

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
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