QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: AsifShah on March 30, 2024, 03:40

Title: Implementing a new Reactive Forcefield
Post by: AsifShah on March 30, 2024, 03:40

Dear Admin,
I am trying to implement a new MoS2 reactive forcefield file into my simulation. The method I use is as follows:

1. I send the configuration to workflow and then choose the forcefield calculator. Then, I choose some inbuilt forcefield and add an optimization block.
2. Then send it to editor with all details present.
3. Then change reactive forcefield parameters with new parameters.

But it shows error. I have attached the python file and as well as the reactive forcefield parameter file. Kindly look into the matter why simulations shows error "Segmentation fault- core dumped"

Thanks
Regards

Title: Re: Implementing a new Reactive Forcefield
Post by: AsifShah on April 10, 2024, 05:59

Dear Admin,

Kindly help in this regard.

Title: Re: Implementing a new Reactive Forcefield
Post by: Julian Schneider on April 15, 2024, 14:22

Dear Asif,

We will check and get back to you.

Title: Re: Implementing a new Reactive Forcefield
Post by: AsifShah on April 21, 2024, 03:11

Dear Admin,
Sure. Looking forward to your response.

Title: Re: Implementing a new Reactive Forcefield
Post by: AsifShah on May 2, 2024, 04:03

Dear Admin,
Any update on this?
Here is the actual paper where this ReaxFF was implemented


https://pubs.acs.org/doi/10.1021/acs.jpcc.2c01075#:~:text=Abstract-,We%20present%20a%20new%20Reactive%20Force%20Field%20(ReaxFF)%20parameter%20set,simulations%20of%20Mo%2DS%20structures.&text=2-,structure%20in%20crystallization%20simulations.,unknown%20rock%20salt%20MoS%20structure.

Title: Re: Implementing a new Reactive Forcefield
Post by: AsifShah on May 9, 2024, 05:30

Dear admin,
Is there any update on this? I am not able to find a solution.