Deep-LDA_SAMPL5.zip
OAH_G1
COLVAR
62.3 MB
NVT.mdp
2.0 kB
b.gro
292.9 kB
compressed_Kernels.data
1.8 MB
conf_template.pdb
3.2 kB
ener.edr
4.1 MB
modelG1_OAH_a.pt
17.5 kB
modelG1_OAH_b.pt
17.5 kB
modelG1_OAH_c.pt
17.5 kB
plumed.dat
3.9 kB
topol.top
104.3 kB
topol.tpr
240.2 kB
traj_comp.xtc
166.0 MB
u.gro
292.9 kB
OAH_G2
COLVAR
64.9 MB
NVT.mdp
2.0 kB
b.gro
292.9 kB
compressed_Kernels.data
1.8 MB
conf_template.pdb
3.2 kB
ener.edr
4.1 MB
modelG2_OAH_a.pt
17.5 kB
modelG2_OAH_b.pt
17.5 kB
modelG2_OAH_c.pt
17.5 kB
plumed.dat
3.9 kB
topol.top
104.4 kB
topol.tpr
240.4 kB
traj_comp.xtc
165.9 MB
u.gro
292.9 kB
OAH_G3
COLVAR
63.2 MB
NVT.mdp
2.0 kB
b.gro
293.6 kB
compressed_Kernels.data
2.0 MB
conf_template.pdb
3.2 kB
ener.edr
4.1 MB
modelG3_OAH_a.pt
17.5 kB
modelG3_OAH_b.pt
17.5 kB
modelG3_OAH_c.pt
17.5 kB
plumed.dat
3.9 kB
topol.top
112.7 kB
topol.tpr
245.4 kB
traj_comp.xtc
168.4 MB
u.gro
293.6 kB
OAH_G4
COLVAR
78.9 MB
NVT.mdp
2.0 kB
b.gro
293.5 kB
compressed_Kernels.data
4.2 MB
conf_template.pdb
3.2 kB
ener.edr
37.7 MB
modelG4_OAH_a.pt
16.5 kB
modelG4_OAH_b.pt
17.0 kB
modelG4_OAH_c.pt
17.5 kB
plumed.dat
3.9 kB
topol.top
117.7 kB
topol.tpr
247.1 kB
traj_comp.xtc
153.3 MB
u.gro
293.5 kB
OAH_G5
COLVAR
61.5 MB
NVT.mdp
2.0 kB
b.gro
293.5 kB
compressed_Kernels.data
2.0 MB
conf_template.pdb
3.2 kB
ener.edr
4.0 MB
modelG5_OAH_a.pt
17.5 kB
modelG5_OAH_b.pt
17.5 kB
modelG5_OAH_c.pt
17.5 kB
plumed.dat
4.1 kB
topol.top
111.7 kB
topol.tpr
244.7 kB
traj_comp.xtc
164.0 MB
u.gro
293.5 kB
OAH_G6
COLVAR
66.6 MB
NVT.mdp
2.0 kB
b.gro
293.0 kB
compressed_Kernels.data
2.0 MB
conf_template.pdb
3.2 kB
ener.edr
4.4 MB
modelG6_OAH_a.pt
17.5 kB
modelG6_OAH_b.pt
17.5 kB
modelG6_OAH_c.pt
17.5 kB
plumed.dat
4.1 kB
topol.top
104.8 kB
topol.tpr
240.5 kB
traj_comp.xtc
177.1 MB
u.gro
293.0 kB
OAH_alone
COLVAR
5.9 MB
NVT.mdp
2.0 kB
compressed_Kernels.data
11.6 kB
conf_template.pdb
3.2 kB
ener.edr
21.2 MB
nolig.gro
292.2 kB
plumed.dat
2.0 kB
topol.top
97.8 kB
topol.tpr
235.5 kB
traj_comp.xtc
358.1 MB
OAMe_G1
COLVAR
82.1 MB
Kernels.data
104.0 MB
NVT.mdp
2.0 kB
b.gro
293.5 kB
conf_template.pdb
3.2 kB
ener.edr
46.2 MB
modelG1_a.pt
16.9 kB
modelG1_b.pt
17.0 kB
modelG1_c.pt
17.0 kB
plumed.dat
3.8 kB
topol.top
109.1 kB
topol.tpr
242.8 kB
traj_comp.xtc
187.7 MB
u.gro
293.5 kB
OAMe_G2
COLVAR
71.3 MB
Kernels.data
93.5 MB
NVT.mdp
2.0 kB
b.gro
293.5 kB
conf_template.pdb
3.2 kB
ener.edr
41.6 MB
modelG2_a.pt
16.9 kB
modelG2_b.pt
16.9 kB
modelG2_c.pt
17.0 kB
plumed.dat
3.8 kB
topol.top
109.2 kB
topol.tpr
243.0 kB
traj_comp.xtc
168.8 MB
u.gro
293.5 kB
OAMe_G3
COLVAR
84.8 MB
Kernels.data
107.9 MB
NVT.mdp
2.0 kB
b.gro
294.2 kB
conf_template.pdb
3.2 kB
ener.edr
47.9 MB
modelG3_a.pt
17.0 kB
modelG3_b.pt
17.0 kB
modelG3_c.pt
17.0 kB
plumed.dat
3.8 kB
topol.top
117.4 kB
topol.tpr
247.9 kB
traj_comp.xtc
195.2 MB
u.gro
294.2 kB
OAMe_G4
COLVAR
90.1 MB
Kernels.data
114.5 MB
NVT.mdp
2.0 kB
b.gro
294.1 kB
conf_template.pdb
3.2 kB
ener.edr
50.9 MB
modelG4_a.pt
16.9 kB
modelG4_b.pt
17.0 kB
modelG4_c.pt
17.0 kB
plumed.dat
3.8 kB
topol.top
122.4 kB
topol.tpr
249.6 kB
traj_comp.xtc
207.1 MB
u.gro
294.1 kB
OAMe_G5
COLVAR
87.8 MB
Kernels.data
111.6 MB
NVT.mdp
2.0 kB
b.gro
294.1 kB
conf_template.pdb
3.2 kB
ener.edr
5.0 MB
modelG5_a.pt
16.9 kB
modelG5_b.pt
16.8 kB
modelG5_c.pt
16.9 kB
plumed.dat
3.8 kB
topol.top
116.4 kB
topol.tpr
247.3 kB
traj_comp.xtc
201.9 MB
u.gro
294.1 kB
OAMe_G6
COLVAR
75.0 MB
Kernels.data
98.5 MB
NVT.mdp
2.0 kB
b.gro
293.5 kB
conf_template.pdb
3.2 kB
ener.edr
43.8 MB
modelG6_a.pt
16.9 kB
modelG6_b.pt
17.0 kB
modelG6_c.pt
17.0 kB
plumed.dat
3.8 kB
topol.top
109.5 kB
topol.tpr
243.0 kB
traj_comp.xtc
177.8 MB
u.gro
293.5 kB
OAMe_alone
COLVAR
24.7 MB
NVT.mdp
2.0 kB
compressed_Kernels.data
13.2 kB
conf_template.pdb
3.2 kB
ener.edr
22.0 MB
nolig.gro
292.8 kB
plumed.dat
2.0 kB
topol.top
102.6 kB
topol.tpr
238.1 kB
traj_comp.xtc
372.3 MB
code
OPESwt.cpp
39.2 kB
PytorchModel.cpp
4.4 kB