Author Topic: Flexible-MOFs forcefield Issue  (Read 382 times)

YangLZ

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Flexible-MOFs forcefield Issue
« on: November 04, 2019, 03:03:52 PM »
Dear Prof. Dubbeldam,

Is it OK to use the genericMOFs Forcefield to optimize a flexible-MOFs? Or every flexible-MOFs need a specific Forcefield, just like Dubbeldam2007FlexibleIRMOF-1 for IRMOF-1and Dubbeldam2007FlexibleIRMOF-10 for IRMOF-10?

Kind regards,
YangLZ
« Last Edit: November 04, 2019, 03:06:26 PM by YangLZ »

David Dubbeldam

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Re: Flexible-MOFs forcefield Issue
« Reply #1 on: November 08, 2019, 04:13:47 PM »
For a force field for a flexible MOF you need to define all the interactions similar to the flexible IRMOF-1 example.
The GenericMOFs defines only the interactions of molecules with the framework.
« Last Edit: November 08, 2019, 04:15:50 PM by David Dubbeldam »

YangLZ

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Re: Flexible-MOFs forcefield Issue
« Reply #2 on: November 15, 2019, 12:39:59 PM »
Thanks for your response.  :)

Hattuck

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Re: Flexible-MOFs forcefield Issue
« Reply #3 on: January 02, 2020, 03:14:15 PM »
Is there anywhere a list of all the interactions that you need to define for this to work?

David Dubbeldam

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Re: Flexible-MOFs forcefield Issue
« Reply #4 on: January 16, 2020, 06:13:10 PM »
The interactions are up to you. Bond-potentials and bend-potentials between the atoms are common, but force fields differ in the treatment of torsion-and improper torsion potentials, and VDW and electrostatics.