NPT Equil (MC barostat): Step 1 Safe Start, 1.0fs step, 300 ps
 &cntrl
  imin=0, irest=1, ntx=5,
  nstlim=300000, dt=0.001,
  ntb=2, ntp=1, barostat=2,
  pres0=1.0, taup=1.0,
  ntt=3, temp0=300.0, 
  gamma_ln=2.0,
  ig=-1,
  ntc=2, ntf=2, tol=1.0e-6,
  cut=10.0, nscm=1000,
  ntr=1,
  restraint_wt=5.0,
  restraintmask='!:WAT,Na+,Cl- & !@H=',
  ntpr=1000, ntwx=1000,
  ioutfm=1, iwrap=1
 /


 


 



