#NF1586 - In vacuo Simulated Annealing 5000 ps
&cntrl
 imin=0, nmropt=1,
 ntx=1,
 ntpr=2000, ntwr=2000, ntwx=3000, ntwv=2000, ntwe=2000,
 cut=10.0, ntb=0,
 igb=1,
 nstlim=5000000, dt=0.001,
 tempi=10.0, ntt=1,
 ntc=2, pencut=-0.001,
&end
#
#Simple simulated annealing algorithm:
#	from steps 	 0 to  100000: raise target temperature 10->1200K
#	from steps  100001 to 4500000: leave at 1200K
#	from steps 4500001 to 5000000: re-cool to low temperatures
#
 &wt type='TEMP0', istep1=0, istep2=100000, value1=10.0, value2=1200.0, &end
 &wt type='TEMP0', istep1=100001, istep2=4500000, value1=1200.0, value2=1200.0, &end
 &wt type='TEMP0', istep1=4500001, istep2=5000000, value1=1200.0, value2=10.0, &end
#
#Strength of temperature coupling:
#	steps       0 to 4500000: tight coupling for heating and equilibration
#	steps 4500001 to 4900000: slow cooling phase
#	steps 4900001 to 4950000: somewhat faster cooling
#	steps 4950001 to 5000000: fast cooling, like a minimization
#
 &wt type='TAUTP', istep1=0, istep2=4500000, value1=0.2, value2=0.2, &end
 &wt type='TAUTP', istep1=4500001, istep2=4900000, value1=4.0, value2=2.0, &end
 &wt type='TAUTP', istep1=4900001, istep2=4950000, value1=1.0, value2=1.0, &end
 &wt type='TAUTP', istep1=4950001, istep2=4975000, value1=0.5, value2=0.5, &end
 &wt type='TAUTP', istep1=4975001, istep2=5000000, value1=0.05, value2=0.05, &end
#
#"Ramp up" the restraints over the first 4500000 steps:
#
 &wt type='REST', istep1=0, istep2=4500000, value1=0.1, value2=1.0, &end
 &wt type='REST', istep1=4500001, istep2=5000000, value1=1.0, value2=1.0, &end
 &wt type='END' &end
LISTOUT=POUT
DISANG=RST.f
