leucine LES test case
 &cntrl

  ntx    = 5, ntwx   = 10,   nsnb   = 10,                dielc = 1.0,
              nstlim = 1000, ntpr   = 10, temp0  = 298., dt    = 0.001,
  ntt    = 1,                ntc    = 1,  tol    = 0.0005,
  scee   = 1.2,
  
 /
