heat.in
&cntrl
imin=0,irest=0,ntx=1,
nstlim=25000,dt=0.002,
ntc=2,ntf=2,
cut=12.0, ntb=0,igb=1,
ntpr=500, ntwx=500,ntwr=1000,
ntt=3, gamma_ln=2.0,
tempi=0.0, temp0=300.0,
ntr=1, 
&end
Keep Ca fixed with weak restraints
2.0
FIND
CA * * *
SEARCH
RES 1 247
END
END