md 200 ps temp = 300
&cntrl
 nstlim = 100000, dt = 0.002,
 ntx = 7, irest = 1,
 ntpr = 500, ntwr = 500, ntwx = 500,
 tempi = 300., temp0 = 300.,
 ntt = 1, 
 ntb = 2, ntp = 1,
 ntc = 2, ntf = 2,
&end