MD_simulations.zip
MD_simulations
meta_GIS-NaP1_1wm
COLVAR
25.6 MB
GIS-NaP1.inp
2.2 kB
HILLS
791.1 kB
PLUMED.OUT
4.1 kB
coord.dat
14.3 kB
plumed_meta.dat
899 Bytes
run_euler.sh
583 Bytes
meta_GIS-NaP1_2wm
COLVAR
25.3 MB
GIS-NaP1.inp
2.2 kB
HILLS
780.4 kB
PLUMED.OUT
4.1 kB
coord.dat
14.5 kB
plumed_meta.dat
899 Bytes
run_euler.sh
583 Bytes
meta_GIS-NaP1_3wm
COLVAR
22.2 MB
GIS-NaP1.inp
2.2 kB
HILLS
687.5 kB
PLUMED.OUT
4.2 kB
coord.dat
14.6 kB
plumed_meta.dat
899 Bytes
run_euler.sh
583 Bytes
meta_GIS-NaP1_4wm
COLVAR
20.3 MB
GIS-NaP1.inp
2.2 kB
HILLS
631.9 kB
PLUMED.OUT
4.2 kB
coord.dat
14.7 kB
plumed_meta.dat
899 Bytes
run_euler.sh
583 Bytes
meta_GIS-NaP1_6wm
COLVAR
15.7 MB
GIS-NaP1.inp
2.2 kB
HILLS
487.7 kB
PLUMED.OUT
4.2 kB
coord.dat
15.0 kB
plumed_meta.dat
900 Bytes
run_euler.sh
583 Bytes
meta_chabazite_1wm
COLVAR
74.1 MB
HILLS
2.3 MB
HILLS_driver
258.3 kB
PLUMED.OUT
6.0 kB
chabazite.inp
2.2 kB
coord.dat
9.1 kB
fes.dat
130.6 kB
plumed_meta.dat
898 Bytes
rew_metad.dat
3.8 MB
run_euler.sh
586 Bytes
meta_chabazite_2wm
COLVAR
40.0 MB
HILLS
1.2 MB
HILLS_driver
179.8 kB
PLUMED.OUT
4.0 kB
chabazite.inp
2.2 kB
coord.dat
9.1 kB
fes.dat
154.6 kB
plumed_meta.dat
897 Bytes
rew_metad.dat
3.9 MB
run_euler.sh
586 Bytes
meta_chabazite_3wm
COLVAR
33.2 MB
HILLS
1.0 MB
HILLS_driver
141.9 kB
PLUMED.OUT
4.1 kB
chabazite.inp
2.2 kB
coord.dat
9.2 kB
fes.dat
170.5 kB
plumed_meta.dat
898 Bytes
rew_metad.dat
3.9 MB
run_euler.sh
586 Bytes
meta_chabazite_4wm
COLVAR
18.0 MB
HILLS
559.4 kB
HILLS_driver
46.6 kB
PLUMED.OUT
4.1 kB
chabazite.inp
2.2 kB
coord.dat
15.7 kB
fes.dat
245.0 kB
plumed_meta.dat
897 Bytes
rew_metad.dat
3.9 MB
run_euler.sh
586 Bytes
meta_chabazite_6wm
COLVAR
25.2 MB
HILLS
779.6 kB
PLUMED.OUT
4.1 kB
chabazite.inp
2.2 kB
coord.dat
15.0 kB
plumed_meta.dat
898 Bytes
run_euler.sh
586 Bytes
meta_chabazite_8wm
COLVAR
25.8 MB
HILLS
798.6 kB
PLUMED.OUT
4.2 kB
chabazite.inp
2.2 kB
coord.dat
15.3 kB
plumed_meta.dat
898 Bytes
run_euler.sh
586 Bytes
meta_faujasite_1wm
COLVAR
24.5 MB
HILLS
759.4 kB
PLUMED.OUT
4.1 kB
coord.dat
14.3 kB
faujasite.inp
2.2 kB
plumed_meta.dat
899 Bytes
run_euler.sh
584 Bytes
meta_faujasite_2wm
.plumed_meta.dat.swp
12.3 kB
COLVAR
18.1 MB
HILLS
563.5 kB
PLUMED.OUT
4.1 kB
coord.dat
14.5 kB
faujasite.inp
2.2 kB
fes.dat
3.1 MB
plumed_meta.dat
899 Bytes
run_euler.sh
584 Bytes
meta_faujasite_3wm
COLVAR
24.5 MB
HILLS
757.6 kB
PLUMED.OUT
4.2 kB
coord.dat
14.6 kB
faujasite.inp
2.2 kB
plumed_meta.dat
899 Bytes
run_euler.sh
584 Bytes
meta_faujasite_4wm
COLVAR
22.5 MB
HILLS
697.9 kB
PLUMED.OUT
4.2 kB
coord.dat
14.7 kB
faujasite.inp
2.2 kB
fes.dat
3.1 MB
plumed_meta.dat
899 Bytes
run_euler.sh
584 Bytes
meta_faujasite_6wm
COLVAR
18.3 MB
HILLS
569.6 kB
PLUMED.OUT
4.2 kB
coord.dat
16.0 kB
faujasite.inp
2.2 kB
fes.dat
3.1 MB
plumed_meta.dat
900 Bytes
run_euler.sh
584 Bytes
meta_faujasite_8wm
COLVAR
12.6 MB
COLVAR_driver
4.2 MB
HILLS
396.1 kB
PLUMED.OUT
3.8 kB
coord.dat
16.3 kB
faujasite.inp
2.2 kB
fes.dat
3.1 MB
plumed_meta.dat
900 Bytes
run_euler.sh
584 Bytes
meta_ms5_1wm
COLVAR
73.6 MB
COLVAR_cut
64.2 MB
HILLS
2.3 MB
HILLS_driver
605.5 kB
PLUMED.OUT
5.2 kB
coord.dat
14.3 kB
fes.dat
153.5 kB
fes_d1.dat
1.9 kB
fes_n1.dat
1.2 kB
ms5.inp
2.2 kB
plumed_meta.dat
888 Bytes
rew_metad.dat
3.9 MB
run_euler.sh
578 Bytes
meta_ms5_2wm
COLVAR
31.9 MB
HILLS
985.8 kB
HILLS_driver
479.3 kB
PLUMED.OUT
4.0 kB
coord.dat
14.5 kB
fes.dat
181.2 kB
fes_d1.dat
2.2 kB
fes_n1.dat
1.2 kB
ms5.inp
2.2 kB
plumed_meta.dat
889 Bytes
rew_metad.dat
3.9 MB
run_euler.sh
578 Bytes
meta_ms5_3wm
COLVAR
60.7 MB
HILLS
1.9 MB
HILLS_driver
442.9 kB
PLUMED.OUT
5.2 kB
coord.dat
14.6 kB
fes.dat
211.0 kB
fes_d1.dat
2.5 kB
fes_n1.dat
1.2 kB
ms5.inp
2.2 kB
plumed_meta.dat
888 Bytes
rew_metad.dat
3.9 MB
run_euler.sh
578 Bytes
meta_ms5_4wm
COLVAR
72.8 MB
HILLS
2.2 MB
HILLS_driver
589.0 kB
PLUMED.OUT
5.8 kB
coord.dat
14.7 kB
fes.dat
221.1 kB
fes_d1.dat
2.7 kB
fes_n1.dat
1.2 kB
ms5.inp
2.2 kB
plumed_meta.dat
888 Bytes
rew_metad.dat
3.9 MB
run_euler.sh
578 Bytes
meta_ms5_6wm
COLVAR
37.9 MB
HILLS
1.2 MB
PLUMED.OUT
4.1 kB
coord.dat
15.0 kB
ms5.inp
2.2 kB
plumed_meta.dat
889 Bytes
run_euler.sh
578 Bytes
meta_ms5_8wm
COLVAR
13.2 MB
HILLS
411.4 kB
PLUMED.OUT
4.2 kB
coord.dat
15.3 kB
ms5.inp
2.2 kB
plumed_meta.dat
889 Bytes
run_euler.sh
578 Bytes
thermalizations
GIS-NaP1
1wm
GIS-NaP1-BFGS.Hessian
6.1 MB
GIS-NaP1.inp
2.2 kB
NVT
GIS-NaP1.inp
2.2 kB
coord.dat
14.3 kB
run_euler.sh
583 Bytes
coord.dat
14.3 kB
run_euler.sh
583 Bytes
1wm_bis
GIS-NaP1-BFGS.Hessian
6.1 MB
GIS-NaP1.inp
2.2 kB
NVT
GIS-NaP1.inp
2.2 kB
coord.dat
14.3 kB
run_euler.sh
583 Bytes
coord.dat
14.3 kB
run_euler.sh
583 Bytes
2wm
GIS-NaP1-BFGS.Hessian
6.3 MB
GIS-NaP1.inp
2.2 kB
NVT
GIS-NaP1.inp
2.2 kB
coord.dat
14.5 kB
run_euler.sh
583 Bytes
coord.dat
14.5 kB
run_euler.sh
583 Bytes
3wm
GIS-NaP1-BFGS.Hessian
6.4 MB
GIS-NaP1.inp
2.2 kB
NVT
GIS-NaP1.inp
2.2 kB
coord.dat
14.6 kB
run_euler.sh
583 Bytes
coord.dat
14.6 kB
run_euler.sh
583 Bytes
4wm
GIS-NaP1-BFGS.Hessian
6.5 MB
GIS-NaP1.inp
2.2 kB
NVT
GIS-NaP1.inp
2.2 kB
coord.dat
14.7 kB
run_euler.sh
583 Bytes
coord.dat
14.7 kB
run_euler.sh
583 Bytes
6wm
GIS-NaP1-BFGS.Hessian
6.8 MB
GIS-NaP1.inp
2.2 kB
NVT
GIS-NaP1.inp
2.2 kB
coord.dat
15.0 kB
run_euler.sh
583 Bytes
coord.dat
15.0 kB
run_euler.sh
583 Bytes
8wm
GIS-NaP1-BFGS.Hessian
7.1 MB
GIS-NaP1.inp
2.2 kB
NVT
GIS-NaP1.inp
2.2 kB
coord.dat
15.3 kB
run_euler.sh
583 Bytes
coord.dat
15.3 kB
run_euler.sh
583 Bytes
GIS-NaP1.inp
2.2 kB
chabazite
1wm
NVT
chabazite.inp
2.2 kB
coord.dat
9.1 kB
run_euler.sh
589 Bytes
chabazite-BFGS.Hessian
6.1 MB
chabazite.inp
2.2 kB
coord.dat
9.1 kB
run_euler.sh
589 Bytes
2wm
NVT
chabazite.inp
2.2 kB
coord.dat
9.1 kB
run_euler.sh
589 Bytes
chabazite-BFGS.Hessian
6.3 MB
chabazite.inp
2.2 kB
coord.dat
9.1 kB
run_euler.sh
589 Bytes
3wm
NVT
chabazite.inp
2.2 kB
coord.dat
9.2 kB
run_euler.sh
589 Bytes
chabazite-BFGS.Hessian
6.4 MB
chabazite.inp
2.2 kB
coord.dat
9.2 kB
run_euler.sh
589 Bytes
4wm
NVT
chabazite.inp
2.2 kB
coord.dat
15.7 kB
run_euler.sh
589 Bytes
chabazite-BFGS.Hessian
6.5 MB
chabazite.inp
2.2 kB
coord.dat
15.7 kB
run_euler.sh
589 Bytes
6wm
NVT
chabazite.inp
2.2 kB
coord.dat
15.0 kB
run_euler.sh
589 Bytes
chabazite-BFGS.Hessian
6.8 MB
chabazite.inp
2.2 kB
coord.dat
15.0 kB
run_euler.sh
589 Bytes
8wm
NVT
chabazite.inp
2.2 kB
coord.dat
15.3 kB
run_euler.sh
589 Bytes
chabazite-BFGS.Hessian
7.1 MB
chabazite.inp
2.2 kB
coord.dat
15.3 kB
run_euler.sh
589 Bytes
coord.dat
9.3 kB
faujasite
1wm
NVT
coord.dat
14.3 kB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
coord.dat
14.3 kB
faujasite-BFGS.Hessian
6.1 MB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
2wm
NVT
coord.dat
14.5 kB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
coord.dat
14.5 kB
faujasite-BFGS.Hessian
6.3 MB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
3wm
NVT
coord.dat
14.6 kB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
coord.dat
14.6 kB
faujasite-BFGS.Hessian
6.4 MB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
4wm
NVT
coord.dat
14.7 kB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
coord.dat
14.7 kB
faujasite-BFGS.Hessian
6.5 MB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
6wm
NVT
coord.dat
16.0 kB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
coord.dat
16.0 kB
faujasite-BFGS.Hessian
6.8 MB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
8wm
NVT
coord.dat
16.3 kB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
coord.dat
16.3 kB
faujasite-BFGS.Hessian
7.1 MB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
8wm_no_Al
NVT
NVT
coord.dat
16.2 kB
faujasite.inp
2.1 kB
run_euler.sh
590 Bytes
coord.dat
16.2 kB
faujasite.inp
2.1 kB
run_euler.sh
589 Bytes
coord.dat
16.2 kB
faujasite-BFGS.Hessian
7.0 MB
faujasite.inp
2.1 kB
run_euler.sh
589 Bytes
big_box
2wm
NVT
coord.dat
28.6 kB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
coord.dat
28.6 kB
faujasite-BFGS.Hessian
24.6 MB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
4wm
NVT
coord.dat
28.9 kB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
coord.dat
28.9 kB
faujasite-BFGS.Hessian
25.1 MB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
6wm
NVT
coord.dat
29.2 kB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
coord.dat
29.2 kB
faujasite-BFGS.Hessian
25.6 MB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
8wm
NVT
coord.dat
29.5 kB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
coord.dat
29.5 kB
faujasite-BFGS.Hessian
26.1 MB
faujasite.inp
2.2 kB
run_euler.sh
589 Bytes
ms5
1wm
NVT
coord.dat
14.3 kB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
coord.dat
14.3 kB
ms5-BFGS.Hessian
6.1 MB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
2wm
NVT
coord.dat
14.5 kB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
coord.dat
14.5 kB
ms5-BFGS.Hessian
6.3 MB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
3wm
NVT
coord.dat
14.6 kB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
coord.dat
14.6 kB
ms5-BFGS.Hessian
6.4 MB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
4wm
NVT
coord.dat
14.7 kB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
coord.dat
14.7 kB
ms5-BFGS.Hessian
6.5 MB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
6wm
NVT
coord.dat
15.0 kB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
coord.dat
15.0 kB
ms5-BFGS.Hessian
6.8 MB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
8wm
NVT
coord.dat
15.3 kB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
coord.dat
15.3 kB
ms5-BFGS.Hessian
7.1 MB
ms5.inp
2.2 kB
run_euler.sh
577 Bytes
coord.dat
14.7 kB
water_cluster
B3LYP
4wm
H2O-BFGS.Hessian
10.7 kB
H2O-RESTART.wfn
16.5 kB
H2O-RESTART.wfn.bak-1
16.5 kB
H2O-RESTART.wfn.bak-2
16.5 kB
H2O-RESTART.wfn.bak-3
16.5 kB
NVT
H2O-RESTART.wfn
16.5 kB
H2O-RESTART.wfn.bak-1
16.5 kB
H2O-RESTART.wfn.bak-2
16.5 kB
H2O-RESTART.wfn.bak-3
16.5 kB
NVT
H2O-RESTART.wfn
16.5 kB
H2O-RESTART.wfn.bak-1
16.5 kB
H2O-RESTART.wfn.bak-2
16.5 kB
H2O-RESTART.wfn.bak-3
16.5 kB
cluster.inp
1.9 kB
coord.dat
588 Bytes
run_euler.sh
583 Bytes
cluster.inp
1.9 kB
coord.dat
588 Bytes
run_euler.sh
582 Bytes
cluster.inp
1.9 kB
coord.dat
588 Bytes
run_euler.sh
582 Bytes
4wm+D2
H2O-BFGS.Hessian
10.7 kB
H2O-RESTART.wfn
16.5 kB
H2O-RESTART.wfn.bak-1
16.5 kB
H2O-RESTART.wfn.bak-2
16.5 kB
H2O-RESTART.wfn.bak-3
16.5 kB
NVT
H2O-RESTART.wfn
16.5 kB
H2O-RESTART.wfn.bak-1
16.5 kB
H2O-RESTART.wfn.bak-2
16.5 kB
H2O-RESTART.wfn.bak-3
16.5 kB
NVT
H2O-RESTART.wfn
16.5 kB
H2O-RESTART.wfn.bak-1
16.5 kB
H2O-RESTART.wfn.bak-2
16.5 kB
H2O-RESTART.wfn.bak-3
16.5 kB
cluster.inp
2.1 kB
coord.dat
588 Bytes
fontconfig
123d59b33ddb0e7c76bb24004bd5cfac-le64.cache-3
73.0 kB
12b26b760a24f8b4feb03ad48a333a72-le64.cache-3
23.1 kB
3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
208 Bytes
b67b32625a2bb51b023d3814a918f351-le64.cache-3
5.3 kB
gofr.dat
2.6 kB
run_euler.sh
553 Bytes
cluster.inp
2.1 kB
coord.dat
588 Bytes
fontconfig
123d59b33ddb0e7c76bb24004bd5cfac-le64.cache-3
73.0 kB
12b26b760a24f8b4feb03ad48a333a72-le64.cache-3
23.1 kB
3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
208 Bytes
b67b32625a2bb51b023d3814a918f351-le64.cache-3
5.3 kB
run_euler.sh
586 Bytes
cluster.inp
2.1 kB
coord.dat
588 Bytes
run_euler.sh
586 Bytes
4wm+D2_bck
H2O-BFGS.Hessian
10.7 kB
H2O-RESTART.wfn
16.5 kB
H2O-RESTART.wfn.bak-1
16.5 kB
H2O-RESTART.wfn.bak-2
16.5 kB
H2O-RESTART.wfn.bak-3
16.5 kB
NVT
H2O-RESTART.wfn
16.5 kB
H2O-RESTART.wfn.bak-1
16.5 kB
H2O-RESTART.wfn.bak-2
16.5 kB
H2O-RESTART.wfn.bak-3
16.5 kB
NVT
H2O-RESTART.wfn
16.5 kB
H2O-RESTART.wfn.bak-1
16.5 kB
H2O-RESTART.wfn.bak-2
16.5 kB
H2O-RESTART.wfn.bak-3
16.5 kB
cluster.inp
2.1 kB
coord.dat
588 Bytes
fontconfig
123d59b33ddb0e7c76bb24004bd5cfac-le64.cache-3
73.0 kB
12b26b760a24f8b4feb03ad48a333a72-le64.cache-3
23.1 kB
3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
208 Bytes
b67b32625a2bb51b023d3814a918f351-le64.cache-3
5.3 kB
run_euler.sh
587 Bytes
cluster.inp
2.1 kB
coord.dat
588 Bytes
fontconfig
123d59b33ddb0e7c76bb24004bd5cfac-le64.cache-3
73.0 kB
12b26b760a24f8b4feb03ad48a333a72-le64.cache-3
23.1 kB
3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
208 Bytes
b67b32625a2bb51b023d3814a918f351-le64.cache-3
5.3 kB
run_euler.sh
586 Bytes
cluster.inp
2.1 kB
coord.dat
588 Bytes
run_euler.sh
586 Bytes
4wm+H
H2O-BFGS.Hessian
12.5 kB
H2O-RESTART.wfn
17.4 kB
H2O-RESTART.wfn.bak-1
17.4 kB
H2O-RESTART.wfn.bak-2
17.4 kB
H2O-RESTART.wfn.bak-3
17.4 kB
NVT
H2O-RESTART.wfn
17.4 kB
H2O-RESTART.wfn.bak-1
17.4 kB
H2O-RESTART.wfn.bak-2
17.4 kB
H2O-RESTART.wfn.bak-3
17.4 kB
NVT
H2O-RESTART.wfn
17.4 kB
H2O-RESTART.wfn.bak-1
17.4 kB
H2O-RESTART.wfn.bak-2
17.4 kB
H2O-RESTART.wfn.bak-3
17.4 kB
cluster.inp
1.9 kB
coord.dat
637 Bytes
run_euler.sh
583 Bytes
cluster.inp
1.9 kB
coord.dat
637 Bytes
fontconfig
123d59b33ddb0e7c76bb24004bd5cfac-le64.cache-3
73.0 kB
12b26b760a24f8b4feb03ad48a333a72-le64.cache-3
23.1 kB
3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
208 Bytes
b67b32625a2bb51b023d3814a918f351-le64.cache-3
5.3 kB
run_euler.sh
582 Bytes
cluster.inp
1.9 kB
coord.dat
637 Bytes
run_euler.sh
582 Bytes
4wm+H+D2
H2O-BFGS.Hessian
12.5 kB
H2O-RESTART.wfn
17.4 kB
H2O-RESTART.wfn.bak-1
17.4 kB
H2O-RESTART.wfn.bak-2
17.4 kB
H2O-RESTART.wfn.bak-3
17.4 kB
NVT
H2O-RESTART.wfn
17.4 kB
H2O-RESTART.wfn.bak-1
17.4 kB
H2O-RESTART.wfn.bak-2
17.4 kB
H2O-RESTART.wfn.bak-3
17.4 kB
NVT
H2O-RESTART.wfn
17.4 kB
H2O-RESTART.wfn.bak-1
17.4 kB
H2O-RESTART.wfn.bak-2
17.4 kB
H2O-RESTART.wfn.bak-3
17.4 kB
cluster.inp
2.1 kB
coord.dat
637 Bytes
run_euler.sh
589 Bytes
cluster.inp
2.1 kB
coord.dat
637 Bytes
fontconfig
123d59b33ddb0e7c76bb24004bd5cfac-le64.cache-3
73.0 kB
12b26b760a24f8b4feb03ad48a333a72-le64.cache-3
23.1 kB
3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
208 Bytes
b67b32625a2bb51b023d3814a918f351-le64.cache-3
5.3 kB
run_euler.sh
588 Bytes
cluster.inp
2.1 kB
coord.dat
637 Bytes
run_euler.sh
588 Bytes
6wm
H2O-BFGS.Hessian
23.8 kB
H2O-RESTART.wfn
36.3 kB
H2O-RESTART.wfn.bak-1
36.3 kB
H2O-RESTART.wfn.bak-2
36.3 kB
H2O-RESTART.wfn.bak-3
36.3 kB
NVT
H2O-RESTART.wfn
36.3 kB
H2O-RESTART.wfn.bak-1
36.3 kB
H2O-RESTART.wfn.bak-2
36.3 kB
H2O-RESTART.wfn.bak-3
36.3 kB
NVT
H2O-RESTART.wfn
36.3 kB
H2O-RESTART.wfn.bak-1
36.3 kB
H2O-RESTART.wfn.bak-2
36.3 kB
H2O-RESTART.wfn.bak-3
36.3 kB
cluster.inp
1.9 kB
coord.dat
882 Bytes
run_euler.sh
583 Bytes
cluster.inp
1.9 kB
coord.dat
882 Bytes
fontconfig
123d59b33ddb0e7c76bb24004bd5cfac-le64.cache-3
73.0 kB
12b26b760a24f8b4feb03ad48a333a72-le64.cache-3
23.1 kB
3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
208 Bytes
b67b32625a2bb51b023d3814a918f351-le64.cache-3
5.3 kB
run_euler.sh
582 Bytes
cluster.inp
1.9 kB
coord.dat
882 Bytes
run_euler.sh
582 Bytes
6wm+D2
H2O-BFGS.Hessian
23.8 kB
H2O-RESTART.wfn
36.3 kB
H2O-RESTART.wfn.bak-1
36.3 kB
H2O-RESTART.wfn.bak-2
36.3 kB
H2O-RESTART.wfn.bak-3
36.3 kB
NVT
H2O-RESTART.wfn
36.3 kB
H2O-RESTART.wfn.bak-1
36.3 kB
H2O-RESTART.wfn.bak-2
36.3 kB
H2O-RESTART.wfn.bak-3
36.3 kB
NVT
COLVAR
2.2 MB
H2O-RESTART.wfn
36.3 kB
H2O-RESTART.wfn.bak-1
36.3 kB
H2O-RESTART.wfn.bak-2
36.3 kB
H2O-RESTART.wfn.bak-3
36.3 kB
cluster.inp
2.1 kB
coord.dat
588 Bytes
gofr.dat
3.0 kB
plumed.dat
61 Bytes
run_euler.sh
587 Bytes
cluster.inp
2.1 kB
coord.dat
588 Bytes
fontconfig
123d59b33ddb0e7c76bb24004bd5cfac-le64.cache-3
73.0 kB
12b26b760a24f8b4feb03ad48a333a72-le64.cache-3
23.1 kB
3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
208 Bytes
b67b32625a2bb51b023d3814a918f351-le64.cache-3
5.3 kB
run_euler.sh
586 Bytes
cluster.inp
2.1 kB
coord.dat
882 Bytes
run_euler.sh
586 Bytes
6wm+H
H2O-BFGS.Hessian
26.4 kB
H2O-RESTART.wfn
37.6 kB
H2O-RESTART.wfn.bak-1
37.6 kB
H2O-RESTART.wfn.bak-2
37.6 kB
H2O-RESTART.wfn.bak-3
37.6 kB
NVT
H2O-RESTART.wfn
37.6 kB
H2O-RESTART.wfn.bak-1
37.6 kB
H2O-RESTART.wfn.bak-2
37.6 kB
H2O-RESTART.wfn.bak-3
37.6 kB
NVT
H2O-RESTART.wfn
37.6 kB
H2O-RESTART.wfn.bak-1
37.6 kB
H2O-RESTART.wfn.bak-2
37.6 kB
H2O-RESTART.wfn.bak-3
37.6 kB
cluster.inp
1.9 kB
coord.dat
931 Bytes
run_euler.sh
583 Bytes
cluster.inp
1.9 kB
coord.dat
931 Bytes
fontconfig
123d59b33ddb0e7c76bb24004bd5cfac-le64.cache-3
73.0 kB
12b26b760a24f8b4feb03ad48a333a72-le64.cache-3
23.1 kB
3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
208 Bytes
b67b32625a2bb51b023d3814a918f351-le64.cache-3
5.3 kB
run_euler.sh
582 Bytes
cluster.inp
1.9 kB
coord.dat
931 Bytes
run_euler.sh
582 Bytes
6wm+H+D2
H2O-BFGS.Hessian
26.4 kB
H2O-RESTART.wfn
37.6 kB
H2O-RESTART.wfn.bak-1
37.6 kB
H2O-RESTART.wfn.bak-2
37.6 kB
H2O-RESTART.wfn.bak-3
37.6 kB
NVT
H2O-RESTART.wfn
37.6 kB
H2O-RESTART.wfn.bak-1
37.6 kB
H2O-RESTART.wfn.bak-2
37.6 kB
H2O-RESTART.wfn.bak-3
37.6 kB
NVT
H2O-RESTART.wfn
37.6 kB
H2O-RESTART.wfn.bak-1
37.6 kB
H2O-RESTART.wfn.bak-2
37.6 kB
H2O-RESTART.wfn.bak-3
37.6 kB
cluster.inp
2.1 kB
coord.dat
931 Bytes
run_euler.sh
589 Bytes
cluster.inp
2.1 kB
coord.dat
931 Bytes
run_euler.sh
588 Bytes
cluster.inp
2.1 kB
coord.dat
931 Bytes
run_euler.sh
588 Bytes
8wm
H2O-BFGS.Hessian
42.0 kB
H2O-RESTART.wfn
63.7 kB
H2O-RESTART.wfn.bak-1
63.7 kB
H2O-RESTART.wfn.bak-2
63.7 kB
H2O-RESTART.wfn.bak-3
63.7 kB
NVT
H2O-RESTART.wfn
63.7 kB
H2O-RESTART.wfn.bak-1
63.7 kB
H2O-RESTART.wfn.bak-2
63.7 kB
H2O-RESTART.wfn.bak-3
63.7 kB
NVT
H2O-RESTART.wfn
63.7 kB
H2O-RESTART.wfn.bak-1
63.7 kB
H2O-RESTART.wfn.bak-2
63.7 kB
H2O-RESTART.wfn.bak-3
63.7 kB
cluster.inp
1.9 kB
coord.dat
1.2 kB
run_euler.sh
583 Bytes
cluster.inp
1.9 kB
coord.dat
1.2 kB
run_euler.sh
582 Bytes
cluster.inp
1.9 kB
coord.dat
1.2 kB
run_euler.sh
582 Bytes
8wm+D2
H2O-BFGS.Hessian
42.0 kB
H2O-RESTART.wfn
63.7 kB
H2O-RESTART.wfn.bak-1
63.7 kB
H2O-RESTART.wfn.bak-2
63.7 kB
H2O-RESTART.wfn.bak-3
63.7 kB
NVT
H2O-RESTART.wfn
63.7 kB
H2O-RESTART.wfn.bak-1
63.7 kB
H2O-RESTART.wfn.bak-2
63.7 kB
H2O-RESTART.wfn.bak-3
63.7 kB
NVT
COLVAR
380.1 kB
H2O-RESTART.wfn
63.7 kB
H2O-RESTART.wfn.bak-1
63.7 kB
H2O-RESTART.wfn.bak-2
63.7 kB
H2O-RESTART.wfn.bak-3
63.7 kB
cluster.inp
2.1 kB
coord.dat
1.2 kB
fontconfig
123d59b33ddb0e7c76bb24004bd5cfac-le64.cache-3
73.0 kB
12b26b760a24f8b4feb03ad48a333a72-le64.cache-3
23.1 kB
3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
208 Bytes
b67b32625a2bb51b023d3814a918f351-le64.cache-3
5.3 kB
gofr.dat
3.0 kB
plumed.dat
64 Bytes
run_euler.sh
553 Bytes
cluster.inp
2.1 kB
coord.dat
1.2 kB
run_euler.sh
586 Bytes
cluster.inp
2.1 kB
coord.dat
1.2 kB
run_euler.sh
586 Bytes
8wm+H
H2O-BFGS.Hessian
45.6 kB
H2O-RESTART.wfn
65.4 kB
H2O-RESTART.wfn.bak-1
65.4 kB
H2O-RESTART.wfn.bak-2
65.4 kB
H2O-RESTART.wfn.bak-3
65.4 kB
NVT
H2O-RESTART.wfn
65.4 kB
H2O-RESTART.wfn.bak-1
65.4 kB
H2O-RESTART.wfn.bak-2
65.4 kB
H2O-RESTART.wfn.bak-3
65.4 kB
NVT
H2O-RESTART.wfn
65.4 kB
H2O-RESTART.wfn.bak-1
65.4 kB
H2O-RESTART.wfn.bak-2
65.4 kB
H2O-RESTART.wfn.bak-3
65.4 kB
cluster.inp
1.9 kB
coord.dat
1.2 kB
run_euler.sh
587 Bytes
cluster.inp
1.9 kB
coord.dat
1.2 kB
fontconfig
123d59b33ddb0e7c76bb24004bd5cfac-le64.cache-3
73.0 kB
12b26b760a24f8b4feb03ad48a333a72-le64.cache-3
23.1 kB
3830d5c3ddfd5cd38a049b759396e72e-le64.cache-3
208 Bytes
b67b32625a2bb51b023d3814a918f351-le64.cache-3
5.3 kB
run_euler.sh
582 Bytes
cluster.inp
1.9 kB
coord.dat
1.2 kB
run_euler.sh
582 Bytes
8wm+H+D2
H2O-BFGS.Hessian
45.6 kB
H2O-RESTART.wfn
65.4 kB
H2O-RESTART.wfn.bak-1
65.4 kB
H2O-RESTART.wfn.bak-2
65.4 kB
H2O-RESTART.wfn.bak-3
65.4 kB
NVT
H2O-RESTART.wfn
65.4 kB
H2O-RESTART.wfn.bak-1
65.4 kB
H2O-RESTART.wfn.bak-2
65.4 kB
H2O-RESTART.wfn.bak-3
65.4 kB
NVT
H2O-RESTART.wfn
65.4 kB
H2O-RESTART.wfn.bak-1
65.4 kB
H2O-RESTART.wfn.bak-2
65.4 kB
H2O-RESTART.wfn.bak-3
65.4 kB
cluster.inp
2.1 kB
coord.dat
1.2 kB
run_euler.sh
589 Bytes
cluster.inp
2.1 kB
coord.dat
1.2 kB
run_euler.sh
588 Bytes
cluster.inp
2.1 kB
coord.dat
1.2 kB
run_euler.sh
588 Bytes
PBE
4wm
NVT
NVT
cluster.inp
2.0 kB
coord.dat
588 Bytes
gofr.dat
3.6 kB
run_euler.sh
586 Bytes
cluster.inp
2.0 kB
coord.dat
588 Bytes
run_euler.sh
581 Bytes
cluster-BFGS.Hessian
10.7 kB
cluster.inp
2.0 kB
coord.dat
588 Bytes
run_euler.sh
581 Bytes
4wm+H
NVT
NVT
cluster.inp
2.0 kB
coord.dat
637 Bytes
run_euler.sh
588 Bytes
cluster.inp
2.0 kB
coord.dat
637 Bytes
run_euler.sh
581 Bytes
cluster-BFGS.Hessian
12.5 kB
cluster.inp
2.0 kB
coord.dat
637 Bytes
run_euler.sh
581 Bytes
6wm
NVT
NVT
COLVAR
8.2 MB
cluster.inp
2.0 kB
coord.dat
882 Bytes
gofr.dat
3.7 kB
plumed.dat
61 Bytes
run_euler.sh
586 Bytes
cluster.inp
2.0 kB
coord.dat
882 Bytes
run_euler.sh
581 Bytes
cluster-BFGS.Hessian
23.8 kB
cluster.inp
2.0 kB
coord.dat
882 Bytes
run_euler.sh
581 Bytes
6wm+H
NVT
NVT
cluster.inp
2.0 kB
coord.dat
931 Bytes
run_euler.sh
588 Bytes
cluster.inp
2.0 kB
coord.dat
931 Bytes
run_euler.sh
581 Bytes
cluster-BFGS.Hessian
26.4 kB
cluster.inp
2.0 kB
coord.dat
931 Bytes
run_euler.sh
581 Bytes
8wm
NVT
NVT
COLVAR
8.0 MB
cluster.inp
2.0 kB
coord.dat
1.2 kB
gofr.dat
3.8 kB
plumed.dat
65 Bytes
run_euler.sh
586 Bytes
cluster.inp
2.0 kB
coord.dat
1.2 kB
run_euler.sh
581 Bytes
cluster-BFGS.Hessian
42.0 kB
cluster.inp
2.0 kB
coord.dat
1.2 kB
run_euler.sh
581 Bytes
8wm+H
NVT
NVT
bck
cluster.inp
2.0 kB
coord.dat
1.2 kB
run_euler.sh
588 Bytes
cluster.inp
2.0 kB
coord.dat
1.2 kB
run_euler.sh
588 Bytes
cluster.inp
2.0 kB
coord.dat
1.2 kB
run_euler.sh
581 Bytes
cluster-BFGS.Hessian
45.6 kB
cluster.inp
2.0 kB
coord.dat
1.2 kB
run_euler.sh
581 Bytes