User Tools

Site Tools


heating_ramp_with_restart

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 · Last modified: 2016/03/07 14:25 by root