heat comp
&cntrl 
 imin=0, irest=1, ntx=5,
 nstlim=25000000, dt=0.002,
 ntc=2, ntf=2,iwrap=1,
 cut=8.0, ntb=2, ntp=1, taup=2.0
 ntpr=20000, ntwx=20000, ntwr=1000,
 ntt=3, gamma_ln=2.0,
 ntr=1,restraintmask=':162,184,193,345,349,372,437,438',
 restraint_wt=10.0
 temp0=300.0
/