script interior script bash
#!/bin/bash
cat > sim.in << WWW
20 ns production run (explicit solvent)
&cntrl
imin=0,
ntx=5,
irest=1,
ntpr=10000,
ig=-1,
ntp=1,
taup=2.0,
pres0=1,
ioutfm=1,
/
WWW
this will right sim.in file
Hutch Polecat