QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: AsifShah on December 26, 2022, 07:40

Title: Two Reactive ForceField
Post by: AsifShah on December 26, 2022, 07:40

Is it possible to combine multiple Reactive Forcefield in an MD simulation for different pairs of atoms?

Title: Re: Two Reactive ForceField
Post by: Anders Blom on January 18, 2023, 03:20

Maybe technically, but it's rather unlikely you will get good results. If we take two potentials, and one has interactions for A-B and the other for CD (assuming a system with A+B+C+D) you will not have any forces at all between A-C and the other missing pairs. If, on the other hand, you have AB and AC, it will be confusing how to handle AA interactions which most likely are essential - from which potential should they be taken (likely those parameters are not identical)?

Feels like a good opportunity to try MTPs instead :-)

Title: Re: Two Reactive ForceField
Post by: AsifShah on January 18, 2023, 07:11

Thanks