Author Topic: Implementing a new Reactive Forcefield  (Read 810 times)

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Offline AsifShah

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Implementing a new Reactive Forcefield
« 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

Offline AsifShah

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Re: Implementing a new Reactive Forcefield
« Reply #1 on: April 10, 2024, 05:59 »
Dear Admin,

Kindly help in this regard.

Offline Julian Schneider

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Re: Implementing a new Reactive Forcefield
« Reply #2 on: April 15, 2024, 14:22 »
Dear Asif,

We will check and get back to you.