Author Topic: Rigid/Flexible Siloxane  (Read 151 times)

JY

  • Newbie
  • *
  • Posts: 1
    • View Profile
Rigid/Flexible Siloxane
« on: September 17, 2021, 10:40:26 PM »
Hello,

I would like to have some hints and help - I have been getting the same error:

Shift all potentials
Error:  Unknown group type (should be 'Flexible' or 'Rigid')

despite various edits made in the molecule.def file.

The only difference between mine and the rigid/flexible example in the raspa handbook is the sequence and direction of numbering the atoms. I came across someone asking about the same question on GitHub and a person suggested to have the flexible or rigid keyword first and then the number of atoms. That did not work too.

RASPA:
Code: [Select]
# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
0.0
0.0
0.0
#Number Of Atoms
16
# Number of groups
3
# carboxyl-group
3
flexible
0 Mof_Ob
1 Mof_Ca
2 Mof_Ob
# phenyl-ring
10
rigid
3 Mof_Cb 6.458 6.458 11.526
4 Mof_Cc 7.308 7.308 12.221
5 Mof_Cc 5.608 5.608 12.221
6 Mof_H 7.876 7.876 11.759
7 Mof_H 5.04 5.04 11.759
8 Mof_Cc 7.308 7.308 13.611
9 Mof_Cc 5.608 5.608 13.611
10 Mof_H 7.876 7.876 14.073
11 Mof_H 5.04 5.04 14.073
12 Mof_Cb 6.458 6.458 14.306
# carboxyl-group
3
flexible
13 Mof_Ca
14 Mof_Ob
15 Mof_Ob

Mine:
Code: [Select]
# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
586.5
1332000
0.5890
# Number Of Atoms
40
# Number Of Groups
9
# Siloxane ring
8
rigid
0 Si 0.000000 0.000000 0.000000
1 Si -0.022992 3.123492 0.020456
2 Si 3.123592 0.022792 0.020256
3 Si 3.100800 3.146484 0.000299
4 O -0.226719 1.556842 0.505651
5 O 1.566549 -0.204327 -0.484996
6 O 1.534151 3.351011 -0.484096
7 O 3.327919 1.589341 0.505451
# methyl group 1
4
flexible
8 C
16 H
17 H
18 H
# methyl group 2
4
flexible
9 C
19 H
20 H
21 H
# methyl group 3
4
flexible
10 C
22 H
23 H
24 H
# methyl group 4
4
flexible
11 C
25 H
26 H
27 H
# methyl group 5
4
flexible
12 C
28 H
29 H
30 H
# methyl group 6
4
flexible
13 C
31 H
32 H
33 H
# methyl group 7
4
flexible
14 C
34 H
35 H
36 H
# methyl group 8
4
flexible
15 C
37 H
38 H
39 H

« Last Edit: September 18, 2021, 05:23:51 PM by JY »