#molecular dynamics run
 &cntrl
 imin=0, irest=1, ntx=1,
 ntt=3, temp0=300.0, gamma_ln=5.0,
 ntp=2, taup=0.2,
 ntb=2, ntc=2, ntf=2,
 nstlim=500000,
 ntwe=100, ntwx=1000, ntpr=200,
 /