I am getting an error regarding no VDW interaction for some molecules. I have defined the appropriate molecules to the force_field_mixing_rules to the file, but I still get the error. Is there anything immediately wrong with the file below? I am not sure how to erase this issue. When running the simulation I get the error below:
WARNING: THERE ARE ATOM-PAIRS WITH NO VDW INTERACTION CH4-C1 CH4-C2 CH4-C3 CH4-C4 C1-CH4 C1-C2 C1-C3 C1-C4 C2-CH4 C2-C1 C2-C3 C2-C4 C3-CH4 C3-C1 C3-C2 C3-C4 C4-CH4 C4-C1 C4-C2 C4-C3 (maximum 50 interactions shown)
My force_field_mixing_rules.def file is below:
# general rule for shifted vs truncated
shifted
# general rule tailcorrections
no
# number of defined interactions
9
# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these
C1 lennard-jones 47.0 3.74
C2 lennard-jones 47.86 3.47
C3 lennard-jones 47.86 3.47
C4 lennard-jones 47.86 3.47
CH4 lennard-jones 158.5 3.72
CH3 lennard-jones 108.0 3.76
CH2 lennard-jones 56.0 3.96
CH lennard-jones 17.0 4.67
C lennard-jones 0.8 6.38
# general mixing rule for Lennard-Jones
Lorentz-Berthelot
Any help is appreciated!
WARNING: THERE ARE ATOM-PAIRS WITH NO VDW INTERACTION CH4-C1 CH4-C2 CH4-C3 CH4-C4 C1-CH4 C1-C2 C1-C3 C1-C4 C2-CH4 C2-C1 C2-C3 C2-C4 C3-CH4 C3-C1 C3-C2 C3-C4 C4-CH4 C4-C1 C4-C2 C4-C3 (maximum 50 interactions shown)
My force_field_mixing_rules.def file is below:
# general rule for shifted vs truncated
shifted
# general rule tailcorrections
no
# number of defined interactions
9
# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these
C1 lennard-jones 47.0 3.74
C2 lennard-jones 47.86 3.47
C3 lennard-jones 47.86 3.47
C4 lennard-jones 47.86 3.47
CH4 lennard-jones 158.5 3.72
CH3 lennard-jones 108.0 3.76
CH2 lennard-jones 56.0 3.96
CH lennard-jones 17.0 4.67
C lennard-jones 0.8 6.38
# general mixing rule for Lennard-Jones
Lorentz-Berthelot
Any help is appreciated!