← Back to systems
Length 4Unbiased MDAdaptive samplingEquilibrium status: Global
Updated: 2026-06-26
Workbench
Report and Visualization for pHaseMD4AI: simulation-derived outputs and extended MSM-based analysis.
Deep analysis
Sequenceexpandcollapse
CpHMD pH condition
pH range 0-12.5, step 0.5. Dark point indicates the selected available condition.
Current pH: 7.0
AvailableSelectedUnavailable
Current view: unbiased·pH condition: 7.0
Trajectory viewer
MDsrv/NGL viewer for PDB + XTC.
unbiased
Booting…35%
frame0
Loading frames…
Overlay
maxLen5.0 Å
scale cutoffp95
atoms
vector cutoff: 0.000
Booting…
Trajectory is streamed by MDsrv
Loading potential energy...
Single run · frame linked
Protonation State
pH 7.0
Loading protonation state...
Loading protonation state...
Meta information
Length
4
Methods
Unbiased MD · Adaptive sampling
Force Field
CHARMM36m
Temperature
300K
Equilibrium status
Global
Free energy surface & coarse-grained states
Loading FES & coarse-grained states…
Diagnostics for convergence of sampling
Comparison of different methods
Downloads
System:AK*K*A·Current method:unbiased
Data
Structure + Trajectories + Energy/Velocity/Force/lambda files
unbiaseddata.zip
Trajectory
Structure + Trajectories
unbiasedtrajectory.zip
Features
CV-related files
unbiasedfeatures.zip
MSM
Transition matrix-related files + macrostate state structures
unbiasedmsm.zip
Figs
Figures
unbiasedfigs.zip
All
All the documents mentioned above
unbiasedall.zip