dihedral style

LAMMPS LAMMPS Mailing List Mirror
1

Hi Friends

I have a multi/harmonic dihedral potentioal in my system. I am going to add another based on the following formula:

image.png

In this condition I think I should use hybrid dihedral style.

Is it possible defining the above potential as the following? Or there is a better way to define it.

dihedral_coeff 1 harmonic K1 d1 n1

dihedral_coeff 1 harmonic K2 d2 n2

dihedral_coeff 1 harmonic K3 d3 n3

dihedral_coeff 1 harmonic K4 d4 n4

dihedral_coeff 2 multi/harmonic A1 A2 A3 A4 A5

Would you please help me?

Regards

Thanks

Saly

2

Hi Friends

I have a multi/harmonic dihedral potentioal in my system. I am going to add another based on the following formula:

image.png

In this condition I think I should use hybrid dihedral style.

Is it possible defining the above potential as the following? Or there is a better way to define it.

dihedral_coeff 1 harmonic K1 d1 n1

dihedral_coeff 1 harmonic K2 d2 n2

dihedral_coeff 1 harmonic K3 d3 n3

dihedral_coeff 1 harmonic K4 d4 n4

dihedral_coeff 2 multi/harmonic A1 A2 A3 A4 A5

Would you please help me?

it is not clear what you are asking, but the input that
you quoted above is going to be equivalent to this:

dihedral_coeff 1 harmonic K4 d4 n4

dihedral_coeff 2 multi/harmonic A1 A2 A3 A4 A5

which is probably not what you want.

axel.