heat script
&cntrl
imin=0,               ! run MD
irest=0, ntx=1,
ntb=1, ntpr=10000, ntwr=100000, ntwx=10000,
ntt=3, gamma_ln=1.0, tempi = 0, temp0 = 300.0,
iwrap=1, ntc=2, ntf=2, ig=-1,
nstlim=250000, dt=0.001, ! steptime
cut=12.0,
ntr=1, restraint_wt=100.0,
restraintmask=":1-217",
/
