atlas_inputs_plumed.zip
atlas_inputs_plumed
FFH_scripts
README.md
1.9 kB
clusters.dat
3.4 kB
convert_FFH_plumed.py
5.6 kB
ffh.json
16.3 kB
generate_FFH.py
6.4 kB
input_FFH
181 Bytes
plumed_FFH.dat
4.3 kB
points.txt
54 Bytes
atlas_inputs
LJ-38
README.md
706 Bytes
biased.input
500 Bytes
cluster_plumed.dat
3.7 kB
itre_reweight.py
953 Bytes
lj.data
1.4 kB
plumed_biased.dat
1.0 kB
recover_fes.py
1.5 kB
atlas_2d
pca_1
cluster.dat
391 Bytes
input
139 Bytes
itre_reweight.py
799 Bytes
launch.sh
874 Bytes
plumed.dat
864 Bytes
pca_2
cluster.dat
391 Bytes
input
139 Bytes
itre_reweight.py
799 Bytes
launch.sh
892 Bytes
plumed.dat
864 Bytes
atlas_3d
pca_1
cluster.dat
1.1 kB
input
156 Bytes
itre_reweight.py
760 Bytes
launch.sh
899 Bytes
plumed.dat
1.6 kB
pca_2
cluster.dat
2.0 kB
input
166 Bytes
itre_reweight.py
783 Bytes
launch.sh
940 Bytes
plumed.dat
1.6 kB
res
cluster.dat
1.1 kB
input
171 Bytes
itre_reweight.py
783 Bytes
launch.sh
940 Bytes
plumed.dat
1.5 kB
atlas_6d
pca_1
cluster.dat
4.1 kB
input
236 Bytes
itre_reweight.py
783 Bytes
launch.sh
908 Bytes
plumed.dat
4.5 kB
pca_2
cluster.dat
4.1 kB
input
211 Bytes
itre_reweight.py
783 Bytes
launch.sh
955 Bytes
plumed.dat
4.5 kB
res
cluster.dat
4.1 kB
input
235 Bytes
itre_reweight.py
790 Bytes
launch.sh
955 Bytes
plumed.dat
4.5 kB
di_pept
cluster_plumed.dat
397 Bytes
conf.gro
1.6 kB
grompp.mdp
604 Bytes
itre_reweight.py
1.1 kB
launch.sh
638 Bytes
plumed_biased.dat
418 Bytes
recover_fes.py
721 Bytes
topol.top
6.9 kB
topol.tpr
9.8 kB
tetra_pept
cluster_plumed.dat
10.0 kB
conf.gro
2.9 kB
grompp.mdp
606 Bytes
itre_reweight.py
1.1 kB
launch.sh
556 Bytes
plumed_biased.dat
545 Bytes
topol.top
12.6 kB
topol.tpr
15.0 kB
meta_inputs
LJ-38
itre_reweight.py
808 Bytes
launch.sh
445 Bytes
lj.data
1.3 kB
lj.input
479 Bytes
plumed.dat
456 Bytes
recover_fes.py
1.4 kB
meta_2d
input
139 Bytes
itre_reweight.py
726 Bytes
launch.sh
709 Bytes
plumed.dat
978 Bytes
meta_3d
input
155 Bytes
itre_reweight.py
580 Bytes
launch.sh
713 Bytes
plumed.dat
1.6 kB
meta_6d
input
236 Bytes
itre_reweight.py
689 Bytes
launch.sh
727 Bytes
plumed.dat
4.4 kB
tetrapept_2D
calculate_convergence_metric.py
4.1 kB
conf.gro
2.9 kB
grompp.mdp
606 Bytes
itre_reweight.py
1.0 kB
plumed_biased.dat
706 Bytes
topol.top
12.6 kB
topol.tpr
15.0 kB
tetrapept_6D
calculate_convergence_metric.py
3.4 kB
conf.gro
2.9 kB
grompp.mdp
606 Bytes
itre_reweight.py
997 Bytes
plumed_biased.dat
387 Bytes
topol.top
12.6 kB
topol.tpr
15.0 kB
postprocessing_scripts
README.md
2.3 kB
average_fes.py
742 Bytes
average_fes_2D.py
755 Bytes
average_quantity.py
826 Bytes
clean_file.py
1.6 kB
construct_1D_fes.py
1.3 kB
construct_2D_fes.py
1.3 kB
dump2xyz.py
922 Bytes
get_KL_1D.py
1.8 kB
get_KL_2D.py
1.8 kB
get_fes_difference.py
1.3 kB
parse_ene.py
835 Bytes
reorder_remd_traj.py
20.3 kB
unbiased_inputs
2d
init.xyz
47 Bytes
input.xml
7.6 kB
plumed.dat
647 Bytes
3d
init.xyz
47 Bytes
input.xml
7.6 kB
plumed.dat
1.2 kB
6d
init.xyz
67 Bytes
input.xml
7.6 kB
plumed.dat
4.2 kB
LJ_38
lj.data
1.4 kB
lj.input
872 Bytes
unpack.sh
649 Bytes
tetrapept
300
conf.gro
2.9 kB
grompp.mdp
606 Bytes
plumed_unbiased.dat
526 Bytes
topol.top
12.6 kB
topol.tpr
15.0 kB
350
conf.gro
2.9 kB
grompp.mdp
605 Bytes
plumed_unbiased.dat
526 Bytes
topol.top
12.6 kB
topol.tpr
15.0 kB
400
conf.gro
2.9 kB
grompp.mdp
605 Bytes
plumed_unbiased.dat
526 Bytes
topol.top
12.6 kB
topol.tpr
15.0 kB
450
conf.gro
2.9 kB
grompp.mdp
605 Bytes
plumed_unbiased.dat
526 Bytes
topol.top
12.6 kB
topol.tpr
15.0 kB
500
conf.gro
2.9 kB
grompp.mdp
605 Bytes
plumed_unbiased.dat
526 Bytes
topol.top
12.6 kB
topol.tpr
15.0 kB
550
conf.gro
2.9 kB
grompp.mdp
605 Bytes
plumed_unbiased.dat
526 Bytes
topol.top
12.6 kB
topol.tpr
15.0 kB
600
conf.gro
2.9 kB
grompp.mdp
605 Bytes
plumed_unbiased.dat
526 Bytes
topol.top
12.6 kB
topol.tpr
15.0 kB
650
colvar
21.6 MB
conf.gro
2.9 kB
confout.gro
2.9 kB
ener.edr
154.8 MB
energy.xvg
7.7 MB
grompp.mdp
605 Bytes
gyr_coord
9.8 MB
md.log
416.3 MB
mdout.mdp
11.8 kB
plumed_unbiased.dat
526 Bytes
state.cpt
2.6 kB
state_prev.cpt
2.6 kB
topol.top
12.6 kB
topol.tpr
15.0 kB
traj_comp.xtc
75.7 MB
bins.dat
2.5 kB
get_fes_part_temp.py
6.8 kB
gmm
cluster.pamm
11.0 kB
construct_gmm.sh
1.1 kB
construct_gmm_space.py
695 Bytes
out.pamm
7.8 kB
inputs
plumed_unbiased.dat
227 Bytes