lj/96 potential

Dear Experts

I have to model lj/96 type of a potential. In lammps lj/96 is implemented as

but in my Force field it is defined as

I hope to change the source file to make the additional changes. Could you please let me know which file should I edit. Or is there a much simpler method.

thanks

Milinda Samaraweera
Computational materials chemistry and Computer programming
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

Dear Experts

I have to model lj/96 type of a potential. In lammps lj/96 is implemented as

but in my Force field it is defined as

eps(2*(r0/r)^9-3*(r0/r)6)

I hope to change the source file to make the additional changes. Could you please let me know which file should I edit. Or is there a much simpler method.

thanks

Milinda Samaraweera
Computational materials chemistry and Computer programming
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

Dear Experts

I have to model lj/96 type of a potential. In lammps lj/96 is implemented as

but in my Force field it is defined as

eps(2*(r0/r)^9-3*(r0/r)6)

I hope to change the source file to make the additional changes. Could you please let me know which file should I edit. Or is there a much simpler method.

yes, there is no need at all to change the source. the difference you
see is because r0 != sigma. you can easily infer the relation between
sigma and r0 from equivalencing the two equations.

axel.

As Axel says, it's not necessary in this case. For future reference, though, pair styles are usually kept in the files called pair_<name>.cpp/.h This one, for example, is in pair_lj96_cut.cpp/.h

The same sort of naming convention applies to most things in LAMMPS: compute heat/flux can be found in compute_heat_flux.cpp/.h, fix thermal/conductivity is in fix_thermal_conductivity.cpp/.h, etc.

Thanks for the input

Milinda Samaraweera
Computational materials chemistry and Computer programming
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA