Sodium.zip
Sodium
MulticanonicalSimulations
.ipynb_checkpoints
Analyze-checkpoint.ipynb
385.9 kB
Analyze.ipynb
385.9 kB
Multicanonical
Analysis
COLVARtrim
2.3 MB
Reweight
COLVAR
3.3 MB
COLVAR400
1.4 kB
COLVAR405
1.4 kB
COLVAR410
1.4 kB
COLVAR415
1.4 kB
COLVAR420
1.4 kB
COLVAR425
1.4 kB
COLVAR430
1.4 kB
COLVAR435
1.4 kB
COLVAR440
1.4 kB
COLVAR445
1.4 kB
COLVAR450
1.4 kB
COLVAR455
1.4 kB
COLVAR460
1.4 kB
COLVAR465
1.4 kB
COLVAR470
1.4 kB
COLVAR475
1.4 kB
COLVAR480
1.4 kB
COLVAR485
1.4 kB
COLVAR490
1.4 kB
COLVAR495
1.4 kB
COLVAR500
1.4 kB
COLVAR505
1.4 kB
COLVAR510
1.4 kB
COLVAR515
1.4 kB
COLVAR520
1.4 kB
COLVAR525
1.4 kB
COLVAR530
1.4 kB
COLVAR535
1.4 kB
COLVAR540
1.4 kB
COLVAR545
1.4 kB
COLVAR550
1.4 kB
COLVAR555
1.4 kB
COLVAR560
1.4 kB
COLVAR565
1.4 kB
COLVAR570
1.4 kB
COLVAR575
1.4 kB
COLVAR580
1.4 kB
COLVAR585
1.4 kB
COLVAR590
1.4 kB
COLVAR595
1.4 kB
COLVAR600
1.4 kB
join.py
263 Bytes
plumed.dat
9.1 kB
resultsEnergy.txt
3.2 kB
run.sh
89 Bytes
script.py
809 Bytes
SampledDistribution
COLVAR
1.1 MB
fesEne
51.2 kB
histoEne
51.2 kB
plot.gpi
293 Bytes
plumed.dat
455 Bytes
Input
Na_MendelevM_2014.eam.fs
762.3 kB
Restart.lmp
563 Bytes
data.equil
24.1 kB
in.Resetup
350 Bytes
in.box
78 Bytes
in.dump
83 Bytes
in.na
71 Bytes
in.pressure
59 Bytes
in.seed
26 Bytes
in.setup
324 Bytes
in.temp
76 Bytes
plumed.dat
758 Bytes
plumed.start.dat
861 Bytes
start.lmp
690 Bytes
Output
COLVAR
2.9 MB
bias
bias.b1.iter-0.data
48.2 kB
bias.b1.iter-1000.data
48.2 kB
bias.b1.iter-10000.data
48.2 kB
bias.b1.iter-1500.data
48.2 kB
bias.b1.iter-2000.data
48.2 kB
bias.b1.iter-2500.data
48.2 kB
bias.b1.iter-3000.data
48.2 kB
bias.b1.iter-3500.data
48.2 kB
bias.b1.iter-4000.data
48.2 kB
bias.b1.iter-4500.data
48.2 kB
bias.b1.iter-500.data
48.2 kB
bias.b1.iter-5000.data
48.2 kB
bias.b1.iter-5500.data
48.2 kB
bias.b1.iter-6000.data
48.2 kB
bias.b1.iter-6500.data
48.2 kB
bias.b1.iter-7000.data
48.2 kB
bias.b1.iter-7500.data
48.2 kB
bias.b1.iter-8000.data
48.2 kB
bias.b1.iter-8500.data
48.2 kB
bias.b1.iter-9000.data
48.2 kB
bias.b1.iter-9500.data
48.2 kB
coeffs.data
189.8 kB
data.final.1
39.4 kB
data.final.2
39.7 kB
fes
fes.b1.iter-0.data
33.2 kB
fes.b1.iter-1000.data
33.2 kB
fes.b1.iter-10000.data
33.2 kB
fes.b1.iter-1500.data
33.2 kB
fes.b1.iter-2000.data
33.2 kB
fes.b1.iter-2500.data
33.2 kB
fes.b1.iter-3000.data
33.2 kB
fes.b1.iter-3500.data
33.2 kB
fes.b1.iter-4000.data
33.2 kB
fes.b1.iter-4500.data
33.2 kB
fes.b1.iter-500.data
33.2 kB
fes.b1.iter-5000.data
33.2 kB
fes.b1.iter-5500.data
33.2 kB
fes.b1.iter-6000.data
33.2 kB
fes.b1.iter-6500.data
33.2 kB
fes.b1.iter-7000.data
33.2 kB
fes.b1.iter-7500.data
33.2 kB
fes.b1.iter-8000.data
33.2 kB
fes.b1.iter-8500.data
33.2 kB
fes.b1.iter-9000.data
33.2 kB
fes.b1.iter-9500.data
33.2 kB
log.lammps.1
2.3 MB
log.lammps.2
8.2 MB
plumed.out
6.5 kB
restart.lmp.1
22.9 kB
restart.lmp.2
22.9 kB
restart2.lmp.1
22.9 kB
restart2.lmp.2
22.9 kB
targetdistributions
targetdist-averages.data
2.4 kB
targetdist.b1.iter-0.data
33.2 kB
targetdist.b1.iter-1000.data
33.2 kB
targetdist.b1.iter-10000.data
33.2 kB
targetdist.b1.iter-1500.data
33.2 kB
targetdist.b1.iter-2000.data
33.2 kB
targetdist.b1.iter-2500.data
33.2 kB
targetdist.b1.iter-3000.data
33.2 kB
targetdist.b1.iter-3500.data
33.2 kB
targetdist.b1.iter-4000.data
33.2 kB
targetdist.b1.iter-4500.data
33.2 kB
targetdist.b1.iter-500.data
33.2 kB
targetdist.b1.iter-5000.data
33.2 kB
targetdist.b1.iter-5500.data
33.2 kB
targetdist.b1.iter-6000.data
33.2 kB
targetdist.b1.iter-6500.data
33.2 kB
targetdist.b1.iter-7000.data
33.2 kB
targetdist.b1.iter-7500.data
33.2 kB
targetdist.b1.iter-8000.data
33.2 kB
targetdist.b1.iter-8500.data
33.2 kB
targetdist.b1.iter-9000.data
33.2 kB
targetdist.b1.iter-9500.data
33.2 kB
README.txt
566 Bytes
References
Temp400K
COLVAR
25.9 kB
Distribution
COLVAR
25.9 kB
fesEne
51.2 kB
histoEne
51.2 kB
plumed.dat
392 Bytes
run.sh
24 Bytes
Na_MendelevM_2014.eam.fs
762.3 kB
data.equil
24.1 kB
in.Resetup
350 Bytes
in.box
78 Bytes
in.dump
83 Bytes
in.na
71 Bytes
in.pressure
59 Bytes
in.seed
26 Bytes
in.setup
324 Bytes
in.temp
76 Bytes
job.sh
2.8 kB
log.lammps
212.4 kB
out
212.6 kB
plumed.dat
85 Bytes
plumed.out
2.5 kB
restart.lmp
22.8 kB
restart2.lmp
22.8 kB
run.sh
41 Bytes
start.lmp
595 Bytes
Temp450K
COLVAR
25.9 kB
Distribution
COLVAR
25.9 kB
fesEne
51.2 kB
histoEne
51.2 kB
plumed.dat
392 Bytes
run.sh
24 Bytes
Na_MendelevM_2014.eam.fs
762.3 kB
bck.0.plumed.out
1.6 kB
data.equil
24.1 kB
in.Resetup
350 Bytes
in.box
78 Bytes
in.dump
83 Bytes
in.na
71 Bytes
in.pressure
59 Bytes
in.seed
26 Bytes
in.setup
324 Bytes
in.temp
76 Bytes
job.sh
2.8 kB
log.lammps
212.4 kB
out
212.6 kB
plumed.dat
85 Bytes
plumed.out
2.5 kB
restart.lmp
22.8 kB
restart2.lmp
22.8 kB
run.sh
41 Bytes
start.lmp
614 Bytes
Temp500K
COLVAR
25.9 kB
Distribution
COLVAR
25.9 kB
fesEne
51.2 kB
histoEne
51.2 kB
plumed.dat
392 Bytes
run.sh
24 Bytes
Na_MendelevM_2014.eam.fs
762.3 kB
bck.0.plumed.out
1.6 kB
data.equil
24.1 kB
in.Resetup
350 Bytes
in.box
78 Bytes
in.dump
83 Bytes
in.na
71 Bytes
in.pressure
59 Bytes
in.seed
26 Bytes
in.setup
324 Bytes
in.temp
76 Bytes
job.sh
2.8 kB
log.lammps
212.4 kB
out
212.6 kB
plumed.dat
85 Bytes
plumed.out
2.5 kB
restart.lmp
22.8 kB
restart2.lmp
22.8 kB
run.sh
41 Bytes
start.lmp
595 Bytes
Temp550K
COLVAR
25.9 kB
Distribution
COLVAR
25.9 kB
fesEne
51.2 kB
histoEne
51.2 kB
plumed.dat
392 Bytes
run.sh
24 Bytes
Na_MendelevM_2014.eam.fs
762.3 kB
data.equil
24.1 kB
in.Resetup
350 Bytes
in.box
78 Bytes
in.dump
83 Bytes
in.na
71 Bytes
in.pressure
59 Bytes
in.seed
26 Bytes
in.setup
324 Bytes
in.temp
76 Bytes
job.sh
2.8 kB
log.lammps
212.4 kB
out
212.6 kB
plumed.dat
85 Bytes
plumed.out
2.5 kB
restart.lmp
22.8 kB
restart2.lmp
22.8 kB
run.sh
41 Bytes
start.lmp
595 Bytes
Temp600K
COLVAR
25.9 kB
Distribution
COLVAR
25.9 kB
fesEne
51.2 kB
histoEne
51.2 kB
plumed.dat
392 Bytes
run.sh
24 Bytes
Na_MendelevM_2014.eam.fs
762.3 kB
data.equil
24.1 kB
in.Resetup
350 Bytes
in.box
78 Bytes
in.dump
83 Bytes
in.na
71 Bytes
in.pressure
59 Bytes
in.seed
26 Bytes
in.setup
324 Bytes
in.temp
76 Bytes
job.sh
2.8 kB
log.lammps
212.4 kB
out
212.6 kB
plumed.dat
85 Bytes
plumed.out
2.5 kB
restart.lmp
22.8 kB
restart2.lmp
22.8 kB
run.sh
41 Bytes
start.lmp
595 Bytes