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Name Date Size #Lines LOC

..28-Sep-2021-

pre/H03-May-2022-26,00225,968

A-A.dist.tgtH A D28-Sep-202142.8 KiB1,9921,991

A-A.pot.inH A D28-Sep-20213.7 KiB146145

A-B.dist.tgtH A D28-Sep-202142.8 KiB1,9921,991

A-B.pot.inH A D28-Sep-20213.8 KiB146145

B-B.dist.tgtH A D28-Sep-202142.8 KiB1,9921,991

B-B.pot.inH A D28-Sep-20213.8 KiB146145

READMEH A D28-Sep-2021285 116

conf.groH A D28-Sep-2021669.4 KiB15,23615,235

grompp.mdpH A D28-Sep-20213.9 KiB118109

index.ndxH A D28-Sep-2021161 KiB2,0372,036

run.shH A D03-May-2022135 73

settings.xmlH A D28-Sep-20212.2 KiB107101

table.xvgH A D28-Sep-2021293.1 KiB2,5022,501

topol.topH A D28-Sep-2021789 3424

README

1This is a short introduction to run the C-IBI method:
2(see J. Chem. Phys. 144, 174106 (2016))
3
41) run few steps of IBI (pre folder).
5
62) take potentials from initial IBI runs: A-A.pot.new, B-B.pot.new and A-B.pot.new.
7
83) rename *.pot.new to *.pot.in.
9
104) run the C-IBI (this folder).
11