minimisation
  &cntrl
    imin = 1, ntmin = 2,
    maxcyc = 10000,
    ntpr = 500, ntwe = 500,
    ntb = 1,
    icfe = 1, ifsc = 1, clambda = 0.9, scalpha = 0.5, scbeta = 12.0,
    logdvdl = 0,
    timask1 = ':L1', timask2 = ':L2',
    scmask1 = ':L1@C12,C13,N5,O2,O3,H5,H6,H7', scmask2 = ':L2@C12,C13,S1,O2,O3,H5,H6'
  /
  &ewald

  /
