Hi, everyone, when I try to simulation the N2 adsorption in flexible Metal-Organic Frameworks，in the simulation.input file, it is mandatory to use the "FrameworkDefinitions" ? Could I just use the "FlexibleFramework" option to tell the RASAP code the framework is flexible? if the "FrameworkDefinitions" is mandatory, and how could I edit or generate the file?
Checkout the example: examples/Advanced/Adsorption_of_CO2_in_Flexible_IRMOF-1_Fixed_Volume.
For a flexible framework you need to specify:
(1) FlexibleFramework yes
(2) FrameworkDefinitions Dubbeldam2007FlexibleIRMOF-1
The first says that you treat the framework as flexible, the second specifies the force field file used.
For this example it is listed in 'framework/Dubbeldam2007FlexibleIRMOF-1/framework.def' and on 'make install' copied to '~/RASPA/simulations/share/raspa/framework/Dubbeldam2007FlexibleIRMOF-1/'
To use your own force-field you can
(1) copy this file in your current directory, so it will be read first.
(2) modify the force field for your specific case.
Hi，David Professor, thanks for your reply.
However, to modify or generate the specific case, namely "FrameworkDefinitions" is not an easy thing, is there a program or code to generate the framework.def ?
I am not aware of such a program. Most papers that publish forcefields list all the potentials and parameters in tables, and you need to input them into the file and check it carefully.
Hi, David Professor:
Thanks for your suggestions.
I will retrieve the related papers and have a try.