adf:runfileforfriction
#!/bin/sh
"$AMSBIN/ams" << eor
Task MolecularDynamics
MolecularDynamics
NSteps 10000
TimeStep 2
Trajectory
SamplingFreq 10
WriteEngineGradients Yes
WriteVelocities No
WriteCharges No
WriteBonds No
WriteMolecules No
End
InitialVelocities
Temperature 300
End
Thermostat
Type NHC
Temperature 300
Tau 100
Region free
End
ApplyVelocity
Velocity 0.002 0 0
Region B
End
ApplyForce
Force 0.0 0.0 -1.6e-7 [Newton]
Region B
End
End
System
Atoms
C 1.32194823 1.26633023 1.67762819 region=A,free
C 1.32194823 1.26633023 9.42762819 region=B,free
C 1.32194823 3.79899068 1.67762819 region=A,free
C 1.32194823 3.79899068 9.42762819 region=B,free
C 3.9658447 1.26633023 1.67762819 region=A,free
C 3.9658447 1.26633023 9.42762819 region=B,free
C 3.9658447 3.79899068 1.67762819 region=A,free
C 3.9658447 3.79899068 9.42762819 region=B,free
C 0.0 1.26633023 0.78253111 region=A,free
C 0.0 1.26633023 8.532531110000001 region=B,free
C 0.0 3.79899068 0.78253111 region=A,free
C 0.0 3.79899068 8.532531110000001 region=B,free
C 2.64389647 1.26633023 0.78253111 region=A,free
C 2.64389647 1.26633023 8.532531110000001 region=B,free
C 2.64389647 3.79899068 0.78253111 region=A,free
C 2.64389647 3.79899068 8.532531110000001 region=B,free
C 0.0 0.0 3.48183649 region=A,free
C 0.0 0.0 11.23183649 region=B,free
C 0.0 2.53266045 3.48183649 region=A,free
C 0.0 2.53266045 11.23183649 region=B,free
C 2.64389647 0.0 3.48183649 region=A,free
C 2.64389647 0.0 11.23183649 region=B,free
C 2.64389647 2.53266045 3.48183649 region=A,free
C 2.64389647 2.53266045 11.23183649 region=B,free
C 1.32194823 0.0 6.07181582 region=A,free
C 1.32194823 0.0 13.82181582 region=B,free
C 1.32194823 2.53266045 6.07181582 region=A,free
C 1.32194823 2.53266045 13.82181582 region=B,free
C 3.9658447 0.0 6.07181582 region=A,free
C 3.9658447 0.0 13.82181582 region=B,free
C 3.9658447 2.53266045 6.07181582 region=A,free
C 3.9658447 2.53266045 13.82181582 region=B,free
C 1.32194823 1.26633023 5.28928471 region=A,free
C 1.32194823 1.26633023 13.03928471 region=B,free
C 1.32194823 3.79899068 5.28928471 region=A,free
C 1.32194823 3.79899068 13.03928471 region=B,free
C 3.9658447 1.26633023 5.28928471 region=A,free
C 3.9658447 1.26633023 13.03928471 region=B,free
C 3.9658447 3.79899068 5.28928471 region=A,free
C 3.9658447 3.79899068 13.03928471 region=B,free
C 0.0 1.26633023 4.39418763 region=A,free
C 0.0 1.26633023 12.14418763 region=B,free
C 0.0 3.79899068 4.39418763 region=A,free
C 0.0 3.79899068 12.14418763 region=B,free
C 2.64389647 1.26633023 4.39418763 region=A,free
C 2.64389647 1.26633023 12.14418763 region=B,free
C 2.64389647 3.79899068 4.39418763 region=A,free
C 2.64389647 3.79899068 12.14418763 region=B,free
C 0.0 0.0 0.0 region=fixed
C 0.0 0.0 7.75 region=B,free
C 0.0 2.53266045 0.0 region=fixed
C 0.0 2.53266045 7.75 region=B,free
C 2.64389647 0.0 0.0 region=fixed
C 2.64389647 0.0 7.75 region=B,free
C 2.64389647 2.53266045 0.0 region=fixed
C 2.64389647 2.53266045 7.75 region=B,free
C 1.32194823 0.0 2.58997933 region=A,free
C 1.32194823 0.0 10.33997933 region=B,free
C 1.32194823 2.53266045 2.58997933 region=A,free
C 1.32194823 2.53266045 10.33997933 region=B,free
C 3.9658447 0.0 2.58997933 region=A,free
C 3.9658447 0.0 10.33997933 region=B,free
C 3.9658447 2.53266045 2.58997933 region=A,free
C 3.9658447 2.53266045 10.33997933 region=B,free
End
Lattice
5.28779292 0.0 0.0
0.0 5.06532092 0.0
End
BondOrders
1 9 1.0
1 13 1.0
2 10 1.0
2 14 1.0
3 11 1.0
3 15 1.0
4 12 1.0
4 16 1.0
5 9 1.0 1 0
5 13 1.0
6 10 1.0 1 0
6 14 1.0
7 11 1.0 1 0
7 15 1.0
8 12 1.0 1 0
8 16 1.0
33 25 1.0
33 27 1.0
33 41 1.0
33 45 1.0
34 26 1.0
34 28 1.0
34 42 1.0
34 46 1.0
35 25 1.0 0 1
35 27 1.0
35 43 1.0
35 47 1.0
36 26 1.0 0 1
36 28 1.0
36 44 1.0
36 48 1.0
37 29 1.0
37 31 1.0
37 41 1.0 1 0
37 45 1.0
38 30 1.0
38 32 1.0
38 42 1.0 1 0
38 46 1.0
39 29 1.0 0 1
39 31 1.0
39 43 1.0 1 0
39 47 1.0
40 30 1.0 0 1
40 32 1.0
40 44 1.0 1 0
40 48 1.0
41 17 1.0
41 19 1.0
42 18 1.0
42 20 1.0
43 17 1.0 0 1
43 19 1.0
44 18 1.0 0 1
44 20 1.0
45 21 1.0
45 23 1.0
46 22 1.0
46 24 1.0
47 21 1.0 0 1
47 23 1.0
48 22 1.0 0 1
48 24 1.0
49 9 1.0
49 11 1.0 0 -1
50 10 1.0
50 12 1.0 0 -1
51 9 1.0
51 11 1.0
52 10 1.0
52 12 1.0
53 13 1.0
53 15 1.0 0 -1
54 14 1.0
54 16 1.0 0 -1
55 13 1.0
55 15 1.0
56 14 1.0
56 16 1.0
57 1 1.0
57 3 1.0 0 -1
57 17 1.0
57 21 1.0
58 2 1.0
58 4 1.0 0 -1
58 18 1.0
58 22 1.0
59 1 1.0
59 3 1.0
59 19 1.0
59 23 1.0
60 2 1.0
60 4 1.0
60 20 1.0
60 24 1.0
61 5 1.0
61 7 1.0 0 -1
61 17 1.0 1 0
61 21 1.0
62 6 1.0
62 8 1.0 0 -1
62 18 1.0 1 0
62 22 1.0
63 5 1.0
63 7 1.0
63 19 1.0 1 0
63 23 1.0
64 6 1.0
64 8 1.0
64 20 1.0 1 0
64 24 1.0
End
End
Constraints
FixedRegion fixed
End
Engine ForceField
EndEngine
eor
adf/runfileforfriction.txt · 最后更改: 2023/04/23 11:47 由 liu.jun