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Force Field
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1
Al
Potential file
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ReaxFF: requires ffield.reax parameter file.
MACE · NequIP · CHGNet · DeePMD — open Force Field to explore classical and ML potentials.
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Ensemble & Thermostat
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r
max
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MD Scheme Protocol
#
Ensemble
T₀→T₁
Steps
1
NVT
300→3000K
200k
✕
2
NVT
3000→1K
200k
✕
Set Scheme
Calculation
Molecular Dynamics
Geometry Optimization
Ensemble
NVT
NVE
NPT
Δt (fs)
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Steps
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T final (K)
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Output Files
IN
DAT
LOG
CSV
file
Pot
.Eng
Kin
.Eng
Tot
.Eng
Enthalpy
Temp
Press
Movie
MSD
t =
0.00
ps
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Force Field
Type
Lennard-Jones
EAM / MEAM
ReaxFF
SANNP (AI FF)
MACE (AI FF)
For classical / ML potentials, open Force Field from the mode menu.
⚙ Initialize
▶ Start MD
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Step 0
0.000 ps
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