News:

SMF - Just Installed!

Main Menu
Menu

Show posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.

Show posts Menu

Topics - CharleneZ

#1
Input files and parameters / No VDW interaction
August 29, 2023, 09:53:57 PM
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!