deep-learning-slow-modes-supporting-data.zip
deep-learning-slow-modes-supporting-data
README.md
637 Bytes
data
README.md
610 Bytes
ala2-multi
1_opes_multi
COLVAR
4.8 MB
DELTAFS
93.1 kB
alanine.tpr
9.8 kB
alanine.xtc
85.8 MB
plumed.dat
404 Bytes
2_training_cvs
COLVAR_DRIVER
41.9 MB
README.md
196 Bytes
checkpoint
31.6 kB
model_1.pt
24.3 kB
model_2.pt
24.3 kB
model_all.pt
24.4 kB
plumed.dat
266 Bytes
training-eigvals.txt
50 Bytes
training-setup.txt
153 Bytes
3_opes_multi_dtica
COLVAR
17.0 MB
DELTAFS
507.2 kB
alanine.tpr
9.8 kB
alanine.xtc
42.9 MB
plumed.dat
975 Bytes
README.md
297 Bytes
plumed-descriptors.dat
1.3 kB
ala2-psi
1_opes_psi
COLVAR
46.8 MB
STATE_PSI
28.1 kB
alanine.tpr
9.8 kB
plumed.dat
441 Bytes
2_training_cvs
README.md
196 Bytes
checkpoint
31.6 kB
model_1.pt
24.3 kB
model_2.pt
24.3 kB
model_all.pt
24.4 kB
training-eigvals.txt
50 Bytes
training-setup.txt
152 Bytes
3_opes_psi_dtica
COLVAR
47.8 MB
STATE
15.4 kB
STATE_PSI
28.1 kB
alanine.tpr
9.8 kB
alanine.xtc
15.9 MB
plumed.dat
973 Bytes
README.md
292 Bytes
plumed-descriptors.dat
1.3 kB
chignolin
0_gromacs_setup
charmm22star.ff
aminoacids.arn
84 Bytes
aminoacids.c.tdb
2.1 kB
aminoacids.hdb
8.0 kB
aminoacids.n.tdb
1.5 kB
aminoacids.r2b
181 Bytes
aminoacids.rtp
43.5 kB
aminoacids.vsd
6.3 kB
atomtypes.atp
12.3 kB
cmap.itp
37.9 kB
dna.arn
244 Bytes
dna.c.tdb
261 Bytes
dna.hdb
1.7 kB
dna.n.tdb
265 Bytes
dna.rtp
9.6 kB
ffbonded.itp
88.6 kB
ffnabonded.itp
74.1 kB
ffnanonbonded.itp
47.7 kB
ffnonbonded.itp
152.6 kB
forcefield.doc
2.8 kB
forcefield.itp
1.2 kB
gb.itp
2.9 kB
ions.itp
1.8 kB
lipids.hdb
0 Bytes
lipids.rtp
48.6 kB
rna.arn
164 Bytes
rna.c.tdb
261 Bytes
rna.hdb
1.9 kB
rna.n.tdb
265 Bytes
rna.r2b
126 Bytes
rna.rtp
9.7 kB
spc.itp
910 Bytes
spce.itp
916 Bytes
tip3p.itp
1.4 kB
tip4p.itp
1.4 kB
tip4pew.itp
1.6 kB
tip5p.itp
2.2 kB
tips3p.itp
915 Bytes
watermodels.dat
306 Bytes
chignolin.tpr
300.4 kB
conf_01.gro
7.6 kB
conf_05.gro
265.3 kB
conf_07.gro
265.1 kB
equil_npt.mdp
2.4 kB
equil_nvt.mdp
2.0 kB
frame-folded.pdb
13.2 kB
frame-unfolded.pdb
13.2 kB
frame.pdb
13.2 kB
md.mdp
2.4 kB
mini.mdp
1.4 kB
mini_wat.mdp
1.2 kB
nvt.cpt
143.2 kB
nvt.trr
212.2 kB
nvt_prev.cpt
143.2 kB
posre_01.itp
3.2 kB
setup.sh
1.9 kB
topol_01.top
49.5 kB
1_opes_multi
COLVAR.0
27.0 MB
COLVAR.1
27.3 MB
COLVAR.2
27.0 MB
COLVAR.3
27.2 MB
COLVAR.4
27.0 MB
COLVAR.5
27.2 MB
COLVAR.6
27.2 MB
COLVAR.7
27.1 MB
chignolin-ca.pdb
13.2 kB
chignolin-ref.pdb
13.2 kB
outputs
md0.log
2.2 MB
md1.log
2.2 MB
md2.log
2.2 MB
md3.log
2.2 MB
md4.log
2.2 MB
md5.log
2.2 MB
md6.log
2.2 MB
md7.log
2.2 MB
state0.cpt
143.2 kB
state0_prev.cpt
143.2 kB
state1.cpt
143.2 kB
state1_prev.cpt
143.2 kB
state2.cpt
143.2 kB
state2_prev.cpt
143.2 kB
state3.cpt
143.2 kB
state3_prev.cpt
143.2 kB
state4.cpt
143.2 kB
state4_prev.cpt
143.2 kB
state5.cpt
143.2 kB
state5_prev.cpt
143.2 kB
state6.cpt
143.2 kB
state6_prev.cpt
143.2 kB
state7.cpt
143.2 kB
state7_prev.cpt
143.2 kB
traj_comp.0.xtc
217.3 MB
traj_comp.1.xtc
218.0 MB
traj_comp.2.xtc
217.3 MB
traj_comp.3.xtc
217.7 MB
traj_comp.4.xtc
217.2 MB
traj_comp.5.xtc
217.6 MB
traj_comp.6.xtc
217.7 MB
traj_comp.7.xtc
217.4 MB
plumed-driver.dat
139.3 kB
plumed.dat
904 Bytes
tpr0.tpr
300.4 kB
tpr1.tpr
300.4 kB
tpr2.tpr
300.4 kB
tpr3.tpr
300.4 kB
tpr4.tpr
300.4 kB
tpr5.tpr
300.4 kB
tpr6.tpr
300.4 kB
tpr7.tpr
300.4 kB
2_training_cvs
README.md
196 Bytes
model_1.pt
69.4 kB
model_2.pt
69.4 kB
model_3.pt
69.4 kB
model_all.pt
69.5 kB
training-eigvals.txt
75 Bytes
training-setup.txt
153 Bytes
3_opes_multi_dtica
COLVAR.0
76.2 MB
COLVAR.1
76.6 MB
COLVAR.2
76.3 MB
COLVAR.3
76.3 MB
COLVAR.4
76.2 MB
COLVAR.5
76.6 MB
COLVAR.6
76.3 MB
COLVAR.7
76.4 MB
DELTAFS
3.5 MB
chignolin-ca.pdb
13.2 kB
chignolin-ref.pdb
13.2 kB
outputs
md0.log
2.6 MB
md1.log
2.6 MB
md2.log
2.6 MB
md3.log
2.6 MB
md4.log
2.6 MB
md5.log
2.6 MB
md6.log
2.6 MB
md7.log
2.6 MB
state0.cpt
143.2 kB
state0_prev.cpt
143.2 kB
state1.cpt
143.2 kB
state1_prev.cpt
143.2 kB
state2.cpt
143.2 kB
state2_prev.cpt
143.2 kB
state3.cpt
143.2 kB
state3_prev.cpt
143.2 kB
state4.cpt
143.2 kB
state4_prev.cpt
143.2 kB
state5.cpt
143.2 kB
state5_prev.cpt
143.2 kB
state6.cpt
143.2 kB
state6_prev.cpt
143.2 kB
state7.cpt
143.2 kB
state7_prev.cpt
143.2 kB
traj_comp.0.xtc
258.2 MB
traj_comp.1.xtc
258.1 MB
traj_comp.2.xtc
258.0 MB
traj_comp.3.xtc
258.0 MB
traj_comp.4.xtc
257.9 MB
traj_comp.5.xtc
258.2 MB
traj_comp.6.xtc
258.1 MB
traj_comp.7.xtc
257.8 MB
plumed.dat
3.4 kB
tpr0.tpr
300.4 kB
tpr1.tpr
300.4 kB
tpr2.tpr
300.4 kB
tpr3.tpr
300.4 kB
tpr4.tpr
300.4 kB
tpr5.tpr
300.4 kB
tpr6.tpr
300.4 kB
tpr7.tpr
300.4 kB
README.md
367 Bytes
plumed-descriptors.dat
7.0 kB
silicon
0_unbiased_dlda
COLVAR_DRIVER_LIQUID
17.4 MB
COLVAR_DRIVER_SOLID
17.7 MB
Si.sw
782 Bytes
input.lmp
2.8 kB
plumed.dat
424 Bytes
restart.cd-1700K
30.5 kB
restart.liquid
30.5 kB
1_opes_dlda
COLVAR
15.1 MB
COLVAR_DRIVER
87.2 MB
driver.dat
272 Bytes
input.lmp
2.9 kB
model_lda.pt
38.2 kB
outputs
KERNELS
34.8 MB
dump.dcd
801.6 MB
log.lammps
49.9 MB
log.out
391.9 kB
log.plumed
24.1 kB
restart.end
30.4 kB
plumed-driver.dat
424 Bytes
plumed.dat
1.1 kB
restart.cd-1700K
30.5 kB
2_training_cvs
README.md
196 Bytes
model_1.pt
30.7 kB
training-eigvals.txt
25 Bytes
training-setup.txt
153 Bytes
3_opes_dlda_dtica
COLVAR
54.6 MB
KERNELS
11.6 MB
input.lmp
2.9 kB
model_lda.pt
38.2 kB
outputs
dump.dcd
534.4 MB
log.lammps
33.2 MB
log.out
421.4 kB
log.plumed
30.0 kB
restart.end
30.4 kB
plumed.dat
1.2 kB
restart.cd-1700K
30.5 kB
README.md
691 Bytes
StructureFactor.miller.cpp
18.3 kB
mlcvs
README.md
721 Bytes
__init__.py
0 Bytes
fes.py
2.6 kB
io.py
394 Bytes
nncv.py
4.6 kB
palette.py
1.4 kB
requirements.txt
170 Bytes
tica.py
21.2 kB
utils.py
4.0 kB
plumed-libtorch-interface
PytorchModel.cpp
4.8 kB
README.md
435 Bytes
tutorial
README.md
163 Bytes
Tutorial.ipynb
433.8 kB
test-ala2-multi
COLVAR
2.4 MB
COLVAR_DRIVER
20.9 MB