Hi Dr Dubbeldam:
I am a new user to the RASPA2.0.
I have run the examples from the RASPA2.0 manual and my own tests, warning of atom-pairs with no VDW interactions have been found in the output files.
In manual example "Adsorption of methane in MFI" atom-pairs with no VDW interactions had shown in the last part of output file.
When running my own test "Adsorption of O2 in flexible IRMOF-1" atom-pairs with no VDW interactions such as
Zn1-O_o2 Zn1-O_com O1-O_o2 O1-O_com....... (maximum 50 interactions shown)" were shown in the output file
With respect to the adsorption of methane in the same flexible IRMOF-1, no such warning popped up.
Best
Chao
I am a new user to the RASPA2.0.
I have run the examples from the RASPA2.0 manual and my own tests, warning of atom-pairs with no VDW interactions have been found in the output files.
In manual example "Adsorption of methane in MFI" atom-pairs with no VDW interactions had shown in the last part of output file.
When running my own test "Adsorption of O2 in flexible IRMOF-1" atom-pairs with no VDW interactions such as
Zn1-O_o2 Zn1-O_com O1-O_o2 O1-O_com....... (maximum 50 interactions shown)" were shown in the output file
With respect to the adsorption of methane in the same flexible IRMOF-1, no such warning popped up.
Best
Chao