I want to apply shake to all bond lengths in nafion polymer chain. But for energy minimization, say by conjugate gradient for example, required at the beginning, lammps says its error to use shake with energy minimization and its advised to use stiff spring constants to mimic shake.
Can anybody suggest if there’s any other solution possible or how stiff a force constant should be so that its reasonable? Dreiding force constant that I am using currently is 700 kcal/mol/A2 for harmonic or 70 kcal/mol for morse
Wouldn’t even using stiff force constant change the bond length, which otherwise I want to be at equilibrium bond length, to be maintained by shake in my MD after minimization?
Thanks in advance!