22-atom ACE-ALA-NME vacuum CV demonstration, GROMACS2026.4+PLUMED2.9.4. Four actual5ps trajectories; not solvated peptide thermodynamics or a converged PMF.
Preview: bash run.sh (no new MD). New task: bash prepare.sh, then follow printed cd and sbatch.
Input topology is official GROMACS2026.3 test data; original LGPL2.1 COPYING is included. Installed amber99sb-ildn force-field includes are used.
Coordinates and COLVAR are highprecision; angles are radians, distance nm, smooth contacts fractional.
EM is a fixed200-step preparation, not a force-converged structure optimization. Native EM endpoint maxforce146.48688 kJ/mol/nm; This fixed preparation precedes the5ps CV demonstration, rather than establishing a converged optimized structure or equilibrium distribution.
