simulated annealing protocol, 20 ps 
                                                                               
 &cntrl                                                                        
   nstlim=100, pencut=-0.001, nmropt=1,
    ntpr=5, ntt=1, ntwx=5,
    cut=18.0, ntb=0, vlimit=10,
 /                                                                        
 &ewald
    eedmeth=5,
 /

 group input for restrained atoms
 restraint_wt=10.0
 restraintmask="@23-40"


  LISTOUT=POUT
  DISANG=RST.bb
 /
#                                                                              
#Simple simulated annealing algorithm:                                         
#                                                                              
#from steps 0 to 30: heat the system to 600K
#from steps 31-70: re-cool to low temperatures with long tautp
#from steps 71-100: final cooling with short tautp
#                                                                              
 &wt type='TEMP0', istep1=0,istep2=30,value1=0,
            value2=600.,    /
 &wt type='TEMP0', istep1=31, istep2=70, value1=600.0,
            value2=100.0,     /
 &wt type='TEMP0', istep1=71, istep2=100, value1=0.0,
            value2=0.0,     /
                                                                               
 &wt type='TAUTP', istep1=0,istep2=20,value1=0.4,
            value2=0.4,     /
 &wt type='TAUTP', istep1=21,istep2=45,value1=4.0
            value2=4.0,     /
 &wt type='TAUTP', istep1=46,istep2=70,value1=1.0,
            value2=1.0,     /
 &wt type='TAUTP', istep1=71,istep2=100,value1=0.1,
            value2=0.05,    /
                                                                               
 &wt type='REST', istep1=0,istep2=50,value1=0.1,                             
            value2=1.0,  /                                                
 &wt type='REST', istep1=51,istep2=100,value1=1.0,                         
            value2=1.0,  /                                                  
                                                                               
 &wt type='END'  /

 group input for restrained atoms
 restraint_wt=10.0
 restraintmask="@23-40"

 LISTOUT=POUT 
 DISANG=RST.bb
 /