equil NPT 100ps &cntrl imin=0, irest=1, ntx=5, nstlim=50000, dt=0.002, ntc=2, ntf=2, cut=8.0, ntt=3, gamma_ln=1.0, ntb=2, ntp=1, tautp=1.0, temp0=300.0, ntpr=500, ntwx=500, ntwr=10000, ioutfm=1, /