Author Topic: Two Reactive ForceField  (Read 94 times)

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Offline AsifShah

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Two Reactive ForceField
« on: December 26, 2022, 07:40 »
Is it possible to combine multiple Reactive Forcefield in an MD simulation for different pairs of atoms?

Offline Anders Blom

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Re: Two Reactive ForceField
« Reply #1 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 :-)

Offline AsifShah

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Re: Two Reactive ForceField
« Reply #2 on: January 18, 2023, 07:11 »
Thanks