TI simulation
 &cntrl
   imin = 0, nstlim = 3000000, irest = 1, ntx = 5, dt = 0.002,
   ntt = 3, temp0 = 300.0, gamma_ln = 2.0, tautp = 1.0, ig = -1,
   ntc = 2, ntf = 1,
   ntb = 2,
   ntp = 1, pres0 = 1.0, taup = 2.0,
   ioutfm = 1, iwrap = 1, cut = 10,
   ntwe = 10000, ntwx = 10000, ntpr = 10000, ntwr = 20000,

   icfe = 1, clambda = 0.95, scalpha = 0.5, scbeta = 1.0,
   logdvdl = 1,
   ifmbar = 1, 
   mbar_states = 21,
   mbar_lambda = 0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00,
   timask1 = ':1', timask2 = ':2',
   ifsc=1, scmask1=':1@C19,C20,C21,C22,C23,C24,C25,O3,N6,H15,H16,H17,H18,H19,H20', scmask2=':2@H15', crgmask=''
   gti_cut         = 1         ! internal softcore non-bonded terms will not be cut, 'cut' has no effect
   gti_output      = 1                 ! = 1, output detailed TI results
   gti_add_sc      = 25          ! = 25, energy terms to be scaled by lambda
   gti_scale_beta  = 1        ! = 1, use the softcore potential form 25.13 in Amber Manual 2023
   gti_cut_sc_on   = 8        ! distance to smooth softcore potential begin at, in unit of Ang
   gti_cut_sc_off  = 10       ! distance to smooth softcore potential stop at, in unit of Ang
   gti_lam_sch     = 1      ! = 1, lambda replaced by smoothstep lambda
   gti_ele_sc      = 1       ! = 1, softcore smoothstep electrostatic potential
   gti_vdw_sc      = 1       ! = 1, softcore smoothstep vdW potential
   gti_cut_sc      = 2       ! = 2, smooth both electrostatic and vdW
   gti_ele_exp     = 2      ! = 2, best practice
   gti_vdw_exp     = 2      ! = 2, best practice
   
   gremd_acyc      = 1                 ! = 1, not exchange lambda = 0 with lambda = 1 directly
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 &ewald
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