SIMULATION-READY PACKAGE: CMBG_1021

Selected source:
BATCH01

Representative:
Dominant-cluster medoid selected from the 10-30 ns production interval.
Do not call this structure the thermodynamically most stable structure.

01_display:
PDB/MOL2/SDF files for visualization and exchange.
Simulation residue names remain CHARMM. GLYCAM names must only be used
in separately generated display copies with documented mapping.

02_representative_structure:
Representative glycan PSF+COOR and, when available, representative
full-system PSF+COOR.

03_exact_restart_after_30ns:
Full ionized PSF plus the final COOR/VEL/XSC from segment s03.
These files allow continuation of the existing NAMD trajectory.

04_conformers:
Validated alternate medoids for multistate systems.

06_forcefield:
Exact CHARMM carbohydrate and water/ion parameter files.
