deletions | additions       diff --git a/section_Single_Run_Inorder_to__.tex b/section_Single_Run_Inorder_to__.tex  index dc670be..9fcc809 100644  --- a/section_Single_Run_Inorder_to__.tex  +++ b/section_Single_Run_Inorder_to__.tex 
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iwrtfpieces = 0\\  &end\\  =====================================\\  for The important parts here are to set imdet = 1, set initial and final steps in nstepi and nstepf, set dt, and the Temprature.  %for  iensemble you can choose 0, 1, 2, or 3 \begin{itemsize}  \item 0 %\begin{itemsize}  %\item 0.  NVE (also the correct setting for doing quenching, conjugate %  gradient, etc.), \item 1 %\item 1.  NVT with velocity rescaling, \item 2 %\item 2.  NVT with a Nose-Hoover chain thermostat and velocity-verlet integrator, \item 3 %\item 3.  NVE with velocity-verlet integrator \end{itemsize}  iensemble= 3 %\end{itemsize}  %\textbf{YOU CAN CHOOSE IENSEMBLE = 3}  \subsection{mdet.input}  If we set imdet = 1 we need a "mdet.input" file. This file will contain the state and the occupations of them. So first we have to find the number of the last state ocuupied (HOMO). Inorder to do that one can check number of electrons in our system from log file of MD, this value will be denoted as ztot, so one can either open the log file and look for ztot or use the grep command (grep )\\  example : \\  \begin{minted}{bash}  $ grep ztot log  \end{minted}