2heat1in.txt

Heating to 300 K

&cntrl
  imin=0,
  irest=0, 
  ntx=1,
  nmropt=0,
  ntpr=1000,
  ntc=2,
  ntf=2,
  dt=0.002,
  tol=0.000001,
  cut=9.0,
  ntb=1,
  nstlim=0100000,
  ntp=0,
  ntt=1,
  tautp=0.2,
  ntwv=1000,
  ntwe=1000,
  ntwx=1000,
  ntwr=1000,
  ibelly=0,
  restraintmask=':1-555@C,N,CA',
  restraint_wt=5.0,
  iwrap=1,
&end

#Increase tmp by 30 grades

&wt              
    type='TEMP0',
    istep1=0,
    istep2=10000,
    value1=0.,
    value2=30.,
&end
&wt              
    type='TEMP0',
    istep1=10001,
    istep2=20000,
    value1=30.,
    value2=60.,
&end
&wt              
    type='TEMP0',
    istep1=20001,
    istep2=30000,
    value1=60.,
    value2=90.,
&end
&wt              
    type='TEMP0',
    istep1=30001,
    istep2=40000,
    value1=90.,
    value2=120.,
&end
&wt              
    type='TEMP0',
    istep1=40001,
    istep2=50000,
    value1=120.,
    value2=150.,
&end
&wt              
    type='TEMP0',
    istep1=50001,
    istep2=60000,
    value1=150.,
    value2=180.,
&end
&wt              
    type='TEMP0',
    istep1=60001,
    istep2=70000,
    value1=180.,
    value2=210.,
&end
&wt              
    type='TEMP0',
    istep1=70001,
    istep2=80000,
    value1=210.,
    value2=240.,
&end
&wt              
    type='TEMP0',
    istep1=80001,
    istep2=90000,
    value1=240.,
    value2=270.,
&end
&wt              
    type='TEMP0',
    istep1=90001,
    istep2=100000,
    value1=270.,
    value2=300.,
&end |

|#Strenght of temp coupling                             |
|                                                       |
|# steps 4.0 - 2.0 : slow cooling phase                 |
|# steps 0.2       : tight coupling for heating         |
|# steps 0.5       : somewhat faster cooling            |
|# steps 0.05      : fast cooling, lika a minimization  |
Bcma                                                    |
&wt
    type='TAUTP',
    istep1=0.,
    istep2=100000,
    value1=0.2,
    value2=0.2,
&end
&wt
    type='END'
&end