TI simulation
 &cntrl
   imin = 0, nstlim = 5000000, irest = 1, ntx = 5, dt = 0.001, ntwprt = 7388,
   ntt = 3, temp0 = 300.0, gamma_ln = 2.0, ig = -1,
   ntc = 2, ntf = 1,
   ntb = 2,
   ntp = 1, pres0 = 1.0, taup = 2.0,
   ioutfm = 1, iwrap = 1,
   ntwe = 1000, ntwx = 10000, ntpr = 10000, ntwr = 20000, tishake=1,

   icfe = 1, clambda = 0.00922, scalpha = 0.5, scbeta = 12.0,
   logdvdl = 1,
   ifmbar = 1, bar_intervall = 1000, ifmbar = 1, mbar_states = 12, mbar_lambda = 0.00922, 0.04794, 0.11505, 0.20634, 0.31608,  0.43738, 0.56262, 0.68392, 0.79366, 0.88495, 0.95206, 0.99078,
   timask1 = ':1', timask2 = ':2',
   ifsc=1, scmask1=':1@O2', scmask2=':2@C17,C18,C19,C20,C21,C22,C23,C24,H30,H31,H32,H33,H34,H35,H36,H37,H38,H39,H40,H41,H42,H43,H44,H45,H46,H47,H48,N1,O2,O3,O4,O5,O6,O7,P1'
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 &ewald
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