Flexible-MOFs forcefield Issue

[YangLZ]

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

[David Dubbeldam]

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.

[YangLZ]

Thanks for your response.  :)

[Hattuck]

Is there anywhere a list of all the interactions that you need to define for this to work?

[David Dubbeldam]

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.