siman.in

Simulated annealing, 20 ps; no velocities read in; Langevin dynamics thermostat

 &cntrl
    imin=0,
    ntx=1,
    irest=0,
    ntxo=2,
    ntpr=200, 
    ntwx=200, 
    ioutfm=1,
    nstlim=20000, 
    dt=0.001,
    ntt=3,
    gamma_ln=2,
    ig=-1,
    ntc=2,
    ntf=2,
    ntb=0,
    cut=15.0, 
    pencut=-0.001, 
    vlimit=10, 
    nmropt=1
 /
 &ewald
    eedmeth=5,
 /
#
#from steps     0- 5000: heat from 100 K to USER_TEMP K
#from steps  5001-18000: re-cool to 100 K
#from steps 18001-20000: final cooling to 0 K
#
 &wt type='TEMP0', istep1=0,istep2=5000,value1=100.0,value2=USER_TEMP, /
 &wt type='TEMP0', istep1=5001,istep2=18000,value1=USER_TEMP,value2=100.0, /
 &wt type='TEMP0', istep1=18001,istep2=20000,value1=100.0,value2=0.0, /
#
#from steps     0- 3000: slowly ramp up restraint strengths
#from steps  3001-20000: maintain restraints at full strength
#
 &wt type='REST', istep1=0,istep2=3000,value1=0.1,value2=1.0, /
 &wt type='REST', istep1=3001,istep2=20000,value1=1.0,value2=1.0, /

 &wt type='END'  /
LISTOUT=POUT
DISANG=RST