Minimization hangs with constraints and soft-core potentials
Minimization stops at step 0 and does not exit in a coarse-grained system with constraints and soft-core potentials. Running -DFLEXIBLE to turn constraints to harmonic bonds works, but I don't think this combination should silently fail.
Can reproduce with-
gmx grompp -f minimization.mdp -p buckle.top -c buckle-membrane-water.pdb
gmx mdrun -v -nsteps 5
- Status changed from New to Rejected
You are requested free-energy and (mis)using harmonic bond parameters as constraint parameters. Thus the B-state constraint length is set to the bond force constant. This gives long bond lengths and PBC unwrapping takes very long.