Minimization to prepare for constant pH MD &cntrl imin = 1, ! Turn on minimization igb = 2, ! Use the GB model CpHMD was parametrized for saltcon = 0.1, ! Use the salt conc. CpHMD was parametrized for maxcyc = 1000, ! Total number of minimization cycles icnstph = 1, ! Turn on constant pH ntcnstph = 100000, ! Never attempt to change prot. states cut = 1000.0, ! No cutoff ntr = 1, ! Turn on positional restraints restraint_wt = 10, ! 10 kcal/mol/A**2 restraint force constant restraintmask = '@CA,C,O,N' ! Restraints on the backbone atoms only /