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RASPA => General => Topic started by: YangLZ on November 04, 2019, 03:03:52 PM

Title: Flexible-MOFs forcefield Issue
Post by: YangLZ 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
Title: Re: Flexible-MOFs forcefield Issue
Post by: David Dubbeldam 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.
Title: Re: Flexible-MOFs forcefield Issue
Post by: YangLZ on November 15, 2019, 12:39:59 PM
Thanks for your response.  :)
Title: Re: Flexible-MOFs forcefield Issue
Post by: Hattuck 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?
Title: Re: Flexible-MOFs forcefield Issue
Post by: David Dubbeldam 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.