Dear Prof. Dubbeldam:
I am trying to use GenericMOFs forcefield to make simulations of CO2/H2 adsorption among a database containing 600 COFs. Previouse researchers have already reported some results about 10 COFs with the best performance from the CORE-COF-2020 database（CO2/H2 separation, 0.15:0.85, 1bar-298K&0.1bar-298K）.
When I try to reproduce simulation from a previous paper(J. Phys. Chem. C 2020, 124, 22577−22590), even if I set all parameters totally the same as the paper did(forcefiled:DREIDING(I choose GenericMOFs in RASPA), CutOFFVDW 14.0, CO2&H2 are found from share/molecues/TraPPE).
I choosed 5 COFs structures: NPN-2, COF-42-gra, FLT-COF-1, COF-JLU3, PyTTA-BFBIm-iCOF as a test case.
However, my simulation results don't match the paper at all!
I found that some cifs have such a form:
data_TpMA
_audit_creation_date 2022-07-26
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number 1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a 11.2024
_cell_length_b 11.2061
_cell_length_c 3.4772
_cell_angle_alpha 97.1070
_cell_angle_beta 91.6120
_cell_angle_gamma 119.7344
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
xx1 C 0.47506 0.43704 0.52016 0.00000 Uiso 1.00
xx2 N 0.50682 0.55667 0.42256 0.00000 Uiso 1.00
xx3 O 0.77447 0.62245 0.71005 0.00000 Uiso 1.00
xx4 C 0.41472 0.61064 0.42851 0.00000 Uiso 1.00
xx5 N 0.27729 0.52657 0.44818 0.00000 Uiso 1.00
xx6 C 0.57467 0.38607 0.51378 0.00000 Uiso 1.00
xx7 C 0.71912 0.47896 0.59883 0.00000 Uiso 1.00
xx8 C 0.56333 0.03745 0.42485 0.00000 Uiso 1.00
xx9 N 0.43518 0.94910 0.46020 0.00000 Uiso 1.00
xx10 O 0.38447 0.14605 0.30057 0.00000 Uiso 1.00
xx11 C 0.38143 0.80299 0.44908 0.00000 Uiso 1.00
xx12 N 0.46618 0.74843 0.42631 0.00000 Uiso 1.00
xx13 C 0.61505 0.18930 0.46498 0.00000 Uiso 1.00
xx14 C 0.52400 0.24103 0.42915 0.00000 Uiso 1.00
xx15 C 0.96190 0.52887 0.59917 0.00000 Uiso 1.00
xx16 N 0.04773 0.48874 0.48793 0.00000 Uiso 1.00
xx17 O 0.84383 0.22694 0.60631 0.00000 Uiso 1.00
xx18 C 0.19208 0.58005 0.47129 0.00000 Uiso 1.00
xx19 N 0.24457 0.71864 0.47369 0.00000 Uiso 1.00
xx20 C 0.81129 0.42768 0.58297 0.00000 Uiso 1.00
xx21 C 0.75811 0.28227 0.54563 0.00000 Uiso 1.00
xx22 H 0.37400 0.37256 0.61288 0.00000 Uiso 1.00
xx23 H 0.71304 0.64860 0.86224 0.00000 Uiso 1.00
xx24 H 0.63606 0.00100 0.38331 0.00000 Uiso 1.00
xx25 H 0.33038 0.18685 0.19256 0.00000 Uiso 1.00
xx26 H 0.99955 0.63885 0.68662 0.00000 Uiso 1.00
xx27 H 0.92695 0.28844 0.80338 0.00000 Uiso 1.00
When RASPA load an atom named xx, it cannot be read.
How can I do to solve this problem?
