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Molecule Input
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atoms
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Velocity units: Å/fs
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VX (Å/fs)
VY (Å/fs)
VZ (Å/fs)
Point Solve
Geometry Optimization
Molecular Dynamics
Point Solve
Single-point electronic structure solve using the default Insight settings.
Input
File
—
Atoms
—
Total system charge
Net molecular charge used to set the electron count.
Pressure tested for systems < 100 atoms. For systems larger than this use at your own risk.
Simulation Defaults
Basis set
def2-SVP
Functional
r2SCAN
SCF tolerance
1e-6
Defaults shown for transparency. Customization coming soon.
Job Settings
Nickname
Shown in the Jobs list.
Hardware
Choose the GPU tier that best fits your turnaround and budget.
Budget
$0.00047/s - $0.00062/s
RTX 5090 / RTX 4090
Performance
$0.00174/s - $0.00230/s
H200 / H100
Max runtime (minutes)
Estimated max cost
$0.37
Point solve jobs are cancelled after this limit.
Geometry Optimization
Relax the molecular geometry before returning the final result with the default Insight settings.
Input
File
-
Atoms
-
Total system charge
Net molecular charge used for every optimization point solve.
Simulation Defaults
Basis set
def2-SVP
Functional
r2SCAN
SCF tolerance
1e-6
Defaults shown for transparency. Customization coming soon.
Job Settings
Nickname
Shown in the Jobs list.
Hardware
Budget
$0.00047/s - $0.00062/s
RTX 5090 / RTX 4090
Performance
$0.00174/s - $0.00230/s
H200 / H100
Max runtime (minutes)
Estimated max cost
$1.12
Optimization jobs usually need more time than point solves.
Molecular Dynamics
Run a short molecular dynamics trajectory and return frame-by-frame nuclear coordinates for playback.
Input
File
-
Atoms
-
Total system charge
Net molecular charge used for each MD force evaluation.
MD Settings
Step count
Time step (fs)
Total simulation time
50 fs
More frames may be added to this sim after job is completed.
Job Settings
Nickname
Shown in the Jobs list.
Hardware
Budget
$0.00047/s - $0.00062/s
RTX 5090 / RTX 4090
Performance
$0.00174/s - $0.00230/s
H200 / H100
Max runtime (minutes)
Estimated max cost
$2.23
MD jobs are cancelled after this limit.
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Download template input XML
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Atom Colors
Caffeine
▾
Isosurface
Volume
Ball & Stick
Frame 0 / 0
Frame
Playback FPS
Show Forces
Play
Sim more frames
Volume
Raycast Step
Transparency start
Transparency end
Opacity
Isosurface
Isovalue
Start Blank Job