Dear all
I want to do calculation about SWCNT(Single-walled carbon nanotube) in LAMMPS based on the class2 force field.
According to the description in the paper of Sun, J Phys Chem B 102, 7338-7364 (1998), I found partial parameters of class2 force field for SWCNT. Until now I still can not find the value of the following coefficients based on the Sun’s paper.
Dihedral Coeffs: phi1, phi2, phi3
AngleAngleTorsion Coeffs: M
Improper Coeffs: X0
AngleAngle Coeffs
Would you please let me know how I can get the values of the above coefficients for SWCNT? Thanks.
Regards, ZX.
The coefficients of class2 force field for SWCNT.
Bond Coeffs
1 1.417 470.8361 -627.6179 1327.6345
Angle Coeffs
1 118.9 61.0226 -34.9931 0.0000
BondBond Coeffs
1 68.2956 1.417 1.417
BondAngle Coeffs
1 28.8708 28.8708 1.417 1.417
Dihedral Coeffs
1 8.3667 phi1 1.200 phi2 0.000 phi3
MiddleBondTorsion Coeffs
1 27.5989 -2.312 0.000 1.417
EndBondTorsion Coeffs
1 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.417 1.417
AngleTorsion Coeffs
1 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9 118.9
AngleAngleTorsion Coeffs
1 M 118.9 118.9
BondBond13 Coeffs
1 53.0000 1.417 1.417
Improper Coeffs
1 7.1794 X0
AngleAngle Coeffs
1 M1 M2 M3 theta1 theta2 theta3