Pedram Tavazohi edited section_Single_Rnu__.tex  almost 8 years ago

Commit id: 32207628d4f8390b6fa1f781a3086162038f5358

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\section{Single Rnu} Run}  \begin{section}  Inorder to make FIREBALL to run a MDET simulation, one has to have the flag "imdet = 1" in the fireball.in. The following is the fireball.in used for azobenzene molecule.  \end{section}  \subsection{fireball.in}  &option  basisfile=input.bas  iensemble = 3  iquench = 0  nstepi = 1  nstepf = 4000  iqout = 1  icluster = 1  dt = 0.25  T_initial = 300.0  rescal = 1.00  tempfe = 300  sigmatol = 1.00E-05  imdet = 1  nddt = 100  &end  &output  iwrtxyz = 1  iwrtpop = 1  iwrtvel = 0  iwrteigen = 0  iwrtefermi = 1  iwrtfpieces = 0  &end