[lammps-users] Using just LJ!

Dear all,

I am going to use “pair_style lj/cut” command to be able to just measure the Lennard-Jones potential in my model. The only argument I can define is Cutoff distance, however I need to define also the energy depth: “Epsilon”. How can I do that?

Is there any other way to measure the Lennard-Jones potential?

Regards,
Iman.

2009/6/24 Iman Salehinia <isalehinia@…24…>

Dear all,

I am going to use “pair_style lj/cut” command to be able to just measure the Lennard-Jones potential in my model. The only argument I can define is Cutoff distance, however I need to define also the energy depth: “Epsilon”. How can I do that?

Is there any other way to measure the Lennard-Jones potential?

Dear Iman:

You use pair_style to define a global cutoff. You use pair_coeff to specify the well-depth epsilon and well position sigma. You can also specify individual cutoffs for each pair of (epsilon, sigma) coefficients.

–AEI

Do you know how to do that?

Follow the examples in the manual:
http://lammps.sandia.gov/doc/pair_lj.html

In your input deck, you will have multiple lines:

pair_style lj/cut cut-off
pair_coeff type1 type2 epsilon sigma [optional cut-off]
[as many pair_coeff lines as necessary to specify everything]

Joanne Budzien