QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: AsifShah on January 9, 2024, 02:54

Title: Settings LJ for Tags
Post by: AsifShah on January 9, 2024, 02:54

Dear Admin,

I have an LJ potential curve for an interface with two materials (Tagged as 'L' and 'R'). I want to implement it in QuantumATK but it requires atom by atom interaction.

Is there a way to implement LJ potential for tags?

Title: Re: Settings LJ for Tags
Post by: Anders Blom on January 12, 2024, 21:17

You still need to have pairwise interaction between atoms to define the potential, but tags can be used to define which atoms interact (so that L and L atoms don't interact).

Title: Re: Settings LJ for Tags
Post by: AsifShah on January 13, 2024, 08:57

Thanks.