Hi all, I’m trying to run the lammps simulation using the united atom force fierd (UAFF)
the bond, angle, dihedral coeffcients are as follow:
Bond Coeffs
1 449.50000 1.53000 # ch2,ch2
2 449.50000 1.53000 # ch2,ch3
Angle Coeffs
1 60.00000 112.00000 # ch2,ch2,ch2
2 60.00000 112.00000 # ch2,ch2,ch3
3 60.00000 112.00000 # ch3,ch2,ch3
Dihedral Coeffs
1 3.28700 -4.06000 -0.86700 6.48000 0.00000 # ch2,ch2,ch2,ch2
2 3.28700 -4.06000 -0.86700 6.48000 0.00000 # ch2,ch2,ch2,ch3
3 3.28700 -4.06000 -0.86700 6.48000 0.00000 # ch3,ch2,ch2,ch3
to make a “.in” file, I think the bond and angle types are both “harmonic”
in this case, does anybody know what the dihedral type is?
Andrew.