Computations_MOF-guest.zip
Computations_MOF-guest
MaterialsCloud
DFT
geometries-from-CSD
system2
Eint
JITPOS_expwithethanol.gjf
2.3 kB
JITPOS_expwithethanol.out
206.4 kB
JITPOS_expwithethanol_Eint.gjf
2.7 kB
JITPOS_expwithethanol_Eint.out
133.0 kB
system4
Eint
PARHEW_expguest.gjf
28.0 kB
PARHEW_expguest.out
352.4 kB
geometries-from-docking
system1
DOGZIJ_dockedguest_geomopt.gjf
26.1 kB
DOGZIJ_dockedguest_geomopt.out
4.0 MB
Eint
DOGZIJ_dockedguest_Eint.gjf
36.4 kB
DOGZIJ_dockedguest_Eint.out
877.1 kB
system2
Eint
JITPOS_ethanol_Eint.gjf
30.7 kB
JITPOS_ethanol_Eint.out
54.4 kB
JITPOS_ethanol_geomopt.gjf
23.8 kB
JITPOS_ethanol_geomopt.out
5.8 MB
system3
Eint
PARHAS_dockedguest.gjf
26.8 kB
PARHAS_dockedguest.out
585.9 kB
PARHAS_dockedguest.gjf
18.2 kB
PARHAS_dockedguest.out
2.9 MB
system4
Eint
PARHEW_dockedguest_Tactive1_Eint.gjf
29.4 kB
PARHEW_dockedguest_Tactive1_Eint.out
630.3 kB
PARHEW_dockedguest_Tactive2_Eint.gjf
30.4 kB
PARHEW_dockedguest_Tactive2_Eint.out
607.7 kB
PARHEW_dockedguest_Tactive3_Eint.gjf
30.1 kB
PARHEW_dockedguest_Tactive3_Eint.out
608.2 kB
PARHEW_dockedguest_Tinactive.gjf
27.8 kB
PARHEW_dockedguest_Tinactive.out
610.0 kB
PARHEW_dockedguest_Tactive1.gjf
19.0 kB
PARHEW_dockedguest_Tactive1.out
4.9 MB
PARHEW_dockedguest_Tactive2.gjf
19.0 kB
PARHEW_dockedguest_Tactive2.out
6.5 MB
PARHEW_dockedguest_Tactive3.gjf
19.0 kB
PARHEW_dockedguest_Tactive3.out
4.6 MB
PARHEW_dockedguest_Tinactive.gjf
19.1 kB
PARHEW_dockedguest_Tinactive.out
9.6 MB
system5
Eint
FUNLEH_perylene_Eint.gjf
18.8 kB
FUNLEH_perylene_Eint.out
456.4 kB
FUNLEH_perylene_geomopt.gjf
12.4 kB
FUNLEH_perylene_geomopt.out
4.3 MB
system6
Eint
UBMOF1_poreA_chloroaniline_Eint.gjf
27.6 kB
UBMOF1_poreA_chloroaniline_Eint.out
307.1 kB
UBMOF1_poreA_tetrachlorethane_Eint.gjf
27.1 kB
UBMOF1_poreA_tetrachlorethane_Eint.out
308.2 kB
UBMOF1_poreB_chloroaniline_1_Eint.gjf
34.3 kB
UBMOF1_poreB_chloroaniline_1_Eint.out
355.4 kB
UBMOF1_poreB_tetrachlorethane_Eint.gjf
33.8 kB
UBMOF1_poreB_tetrachlorethane_Eint.out
356.4 kB
UBMOF1_poreA_chloroaniline.gjf
20.8 kB
UBMOF1_poreA_chloroaniline.out
4.9 MB
UBMOF1_poreA_tetrachlorethane.gjf
24.3 kB
UBMOF1_poreA_tetrachlorethane.out
3.0 MB
UBMOF1_poreB_chloroaniline_1.gjf
25.4 kB
UBMOF1_poreB_chloroaniline_1.out
5.2 MB
UBMOF1_poreB_chloroaniline_2.gjf
25.4 kB
UBMOF1_poreB_chloroaniline_2.out
4.7 MB
UBMOF1_poreB_tetrachlorethane.out
2.9 MB
UBMOF1_poreB_tetrachloroethane.gjf
25.2 kB
periodic-geomopt
system1
DOGZIJ_expguest.d12
6.2 kB
DOGZIJ_expguest.out
769.3 kB
DOGZIJ_expguest_restart.d12
7.6 kB
DOGZIJ_expguest_restart.out
285.8 kB
DOGZIJ_expwithguest.res
4.2 kB
DOGZIJ_expwithoutguest.d12
7.0 kB
DOGZIJ_expwithoutguest.out
399.6 kB
DOGZIJ_expwithoutguest.res
3.5 kB
README.txt
431 Bytes
docking
system1
DOGZIJ.dlg
107.1 kB
DOGZIJ.dpf
2.9 kB
DOGZIJ.glg
110.0 kB
DOGZIJ.gpf
1.0 kB
DOGZIJ_4.pdbqt
34.4 kB
DOGZIJ_guest.pdbqt
1.9 kB
system2
AD4.1_bound_modified.dat
7.6 kB
JITPOS.dlg
83.0 kB
JITPOS.dpf
2.9 kB
JITPOS.glg
99.2 kB
JITPOS.gpf
1.0 kB
JITPOS_noethanol.pdbqt
28.6 kB
ethanol.pdbqt
1.0 kB
system3
PARHAS.dlg
99.6 kB
PARHAS.dpf
2.8 kB
PARHAS.glg
64.1 kB
PARHAS.gpf
891 Bytes
PARHAS7.pdbqt
23.6 kB
PARHAS_guest.pdbqt
1.8 kB
system4
PARHEW.dpf
2.9 kB
PARHEW.glg
75.8 kB
PARHEW.gpf
958 Bytes
PARHEW7.pdbqt
24.1 kB
PARHEW_Tactive.dlg
125.1 kB
PARHEW_Tinactive.dlg
112.5 kB
PARHEW_guest_Tactive.pdbqt
2.5 kB
PARHEW_guest_Tinactive.pdbqt
2.4 kB
tight_grid
PARHEW.dlg
113.1 kB
PARHEW.dpf
2.9 kB
PARHEW.glg
76.2 kB
PARHEW.gpf
958 Bytes
PARHEW7.pdbqt
24.1 kB
PARHEW_Tactive.dlg
125.1 kB
PARHEW_Tinactive.dlg
112.5 kB
PARHEW_guest_Tactive.pdbqt
2.5 kB
PARHEW_guest_Tinactive.pdbqt
2.4 kB
system5
FUNLEH6.pdbqt
15.3 kB
FUNLEH_perylene.dlg
122.1 kB
FUNLEH_perylene.dpf
2.7 kB
FUNLEH_perylene.glg
49.2 kB
FUNLEH_perylene.gpf
824 Bytes
perylene.pdbqt
2.7 kB
system6
Cl-porph-MOF_poreA_chloroaniline.dlg
91.4 kB
Cl-porph-MOF_poreA_chloroaniline.dpf
2.9 kB
Cl-porph-MOF_poreA_chloroaniline.glg
86.1 kB
Cl-porph-MOF_poreA_chloroaniline.gpf
1.1 kB
Cl-porph-MOF_poreA_tetrachlorethane.dlg
79.4 kB
Cl-porph-MOF_poreA_tetrachlorethane.dpf
2.8 kB
Cl-porph-MOF_poreA_tetrachlorethane.glg
67.7 kB
Cl-porph-MOF_poreA_tetrachlorethane.gpf
931 Bytes
Cl-porph-MOF_poreB_chloroaniline.dlg
93.9 kB
Cl-porph-MOF_poreB_chloroaniline.dpf
2.9 kB
Cl-porph-MOF_poreB_chloroaniline.glg
93.3 kB
Cl-porph-MOF_poreB_chloroaniline.gpf
1.1 kB
Cl-porph-MOF_poreB_tetrachlorethane.dlg
79.4 kB
Cl-porph-MOF_poreB_tetrachlorethane.dpf
2.8 kB
Cl-porph-MOF_poreB_tetrachlorethane.glg
75.0 kB
Cl-porph-MOF_poreB_tetrachlorethane.gpf
931 Bytes
Cl-porph-MOF_poreBlarge_chloroaniline.dlg
391.0 kB
Cl-porph-MOF_poreBlarge_chloroaniline.dpf
2.9 kB
Cl-porph-MOF_poreBlarge_chloroaniline.glg
93.3 kB
Cl-porph-MOF_poreBlarge_chloroaniline.gpf
1.1 kB
Cl-porph-MOF_poreBlarge_tetrachlorethane.dlg
175.7 kB
Cl-porph-MOF_poreBlarge_tetrachlorethane.dpf
2.8 kB
Cl-porph-MOF_poreBlarge_tetrachlorethane.glg
75.0 kB
Cl-porph-MOF_poreBlarge_tetrachlorethane.gpf
931 Bytes
chloroaniline.pdbqt
1.3 kB
tetrachlorethane.pdbqt
840 Bytes