minimisation &cntrl imin = 1, ntmin = 2, maxcyc = 50000, dx0 = 0.0001 ntpr = 1000, ntwe = 20, ntb = 1, ntr = 1, restraint_wt = 50.00, restraintmask='!:WAT & !@H=', icfe = 1, ifsc = 1, clambda = 0.00, scalpha = 0.5, scbeta = 12.0, logdvdl = 0, timask1 = ':C3N', timask2 = '', scmask1 = ':C3N', scmask2 = '' / &ewald /