Initial Solvent Energy Minimization Stage Bulk water and Sodium ions only &cntrl ! Run Control imin = 1, ! Flag to run minimization ntmin = 0, ! Minimization algorithm maxcyc = 500, ! maximum # of cycles for minimization ! Input_Output Control ntx = 1, ! Read coordinates, but not velocities ntpr = 50, ! Every ntpr steps, print human-readable energy info ntwx = 0, ! Every ntwx steps, print coordinates to mdcrd file ! Restraints ntr = 1, ! Flag for restraining specified atoms restraint_wt = 50.0, ! Restraint weight (in kcal/mol-A2) for positional restraintmask = '!@H= & !:NA,CL,MG,WAT', ! (restrain only solute) ! Miscellaneous cut = 12.0, ! Non-bonded interaction cutoff (in A) / &wt type = 'DUMPFREQ', istep1 = 10000, / &wt type='END' / DISANG=restrnt.disang DUMPAVE=restrnt.dumpave LISTOUT=POUT LISTIN=POUT