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heating_ramp_with_restart

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heating_ramp_with_restart [2016/03/07 14:25] (current)
root created
Line 1: Line 1:
 +''​Calentamiento de 300 a 450 K en 1 ns''​\\
 +''&​cntrl''​\\
 +''​ ntx=5, irest=1, ntrx=0,''​\\
 +''​ ntxo=1,''​\\
 +''​ ntpr=1000, ntwx=1000, nmropt=2, **(If nmropt=0 (default) &wt flags will be ignored!!)**''​\\
 +''​ ntf=2, ntb=2, dielc=1.0,''​\\
 +''​ cut=12., nsnb=10,''​\\
 +''​ iwrap=1, nstlim=500000,​ dt=0.002,''​\\
 +''​ temp0=450.0,​ tempi=300.0,​**(temp0,​ final temperature;​ tempi, initial temperature)**''​\\
 +''​ ntt=1, vlimit=20.0,''​\\
 +''​ ntp=1,''​\\
 +''​ ntc=2, tol=0.00001,​ pres0=1, comp=44.6,''​\\
 +''​ taup=2, tautp=1, jfastw=0,''​\\
 +''&​wt''​\\
 +'' ​  ​type='​TEMP0',​ istep1=0, istep2=500000,''​\\
 +'' ​                ​value1=300.0,​ value2=450.0,​ /''​\\
 +''&​wt''​\\
 +'' ​  ​type='​END',​ /''​\\
 +''&​end''​\\
  
heating_ramp_with_restart.txt ยท Last modified: 2016/03/07 14:25 by root