FastMDXplora Live Dashboard

FastMDXplora

Fully Automated SysTem for Molecular Dynamics eXploration

Connecting to telemetry

Loading molecular structure

Preparing simulation metrics

live not available

Step

Total

Platform

Temp

Last refreshed: just now

Molecular system

Enter a PDB ID, an amino-acid sequence, or a path visible to this computer.

01

System Exploration name

System setup

These values are passed to the existing setup phase.

02

Force field Water model pH

Ion concentration (M)

Solvent padding (nm)

Non-standard residues

Structure retention Keep crystallographic water

Simulation stages

Use the sliders for quick changes or type exact step counts.

03

NVT equilibration — ns NPT equilibration — ns Production — ns

Dynamics and hardware

Scientific settings remain unchanged after the workflow starts.

04

Temperature (K)

Timestep (fs)

Friction (1/ps)

Integrator Platform Precision Trajectory interval (steps) Dashboard frame interval (steps) Checkpoint interval (steps) Minimize before equilibration

Analysis and reporting

The default full pipeline produces analyses, figures, slides, and a ZIP bundle.

05

Run trajectory analysis Generate reports and dashboard artifacts Markdown report PowerPoint slides ZIP result bundle

Exploration status

not available

—

Elapsed wall time

—

ETA

—

Step

—

Simulation health

not available

normal

Live health classification will appear once telemetry has been written.

Stage timeline

Setup
Minimization
NVT
NPT
Production
Analysis
Report

Trajectory statistics

Metric	Average	Std. dev.	Unit

Potential energy

—

kJ/mol

Temperature

—

K

Density

—

g/mL

Simulation speed

—

ns/day

Frames written

—

frames

Progress

—% complete sim time — ns

Current stage	not available
Current step	not available
Total planned steps	not available
Frames written	not available
Simulation time	not available
Elapsed wall time	not available
ETA	not available
Checkpoint	not available
Last update	not available

Mini molecular preview

Open full viewer

Waiting for a structure file…

Updates automatically as the simulation progresses.

Live charts

Potential energy (kJ/mol)

Temperature (K)

Density (g/mL)

Simulation speed (ns/day, derived)

Live telemetry will appear after the first sample.

Simulation health

normal

not available

Plain-English explanation of the latest sample.

Recent events

Waiting for structure

The 3D viewer will initialize when a topology or prepared PDB becomes available.

offline — frame — age — sim time —

Representation

Visibility Protein Ligand Binding pocket Water Ions Hydrogens Periodic box

Color mode

Camera

Protein chains	—
Protein residues	—
Protein atoms	—
Ligands	—
Water	—
Ions	—

Force field	—
Water model	—
pH	—
Ion concentration	—
Temperature	—
Timestep	—
Precision	—
Platform	—

Click an atom or residue in the viewer to populate this panel.

Residue	—
Chain	—
Atom	—
Element	—
Coordinates	—

Ligand	—
Chain	—
Residue ID	—
Atom count	—
Nearby residues	—
Pocket distance	—
H-bonds	—
Hydrophobic contacts	—
Salt bridges	—

Viewer

Default protein representation Default ligand representation Background Show water Show ions Spin structures by default Subtle depth fog Preserve camera between frames

Dashboard

Telemetry polling (s) Chart history (samples) Compact mode Reduced motion Show advanced metrics Time

Exploration display

Custom run display name Explicit ligand residue name Binding-pocket cutoff (Å) Scientific notation threshold

These preferences affect only how the dashboard renders this run. They do not modify the OpenMM simulation or any output files.