From d7566647e5c284b87478ba5ab84a3cc74181d90a Mon Sep 17 00:00:00 2001
From: Gabriel Fernandes <42319459+g7fernandes@users.noreply.github.com>
Date: Thu, 13 Feb 2020 00:17:25 -0300
Subject: [PATCH] Update MD

---
 README.md | 16 ++++++++++++++--
 1 file changed, 14 insertions(+), 2 deletions(-)

diff --git a/README.md b/README.md
index 8aaa47d..a8c2d12 100644
--- a/README.md
+++ b/README.md
@@ -17,7 +17,7 @@ Or [Intel Fortran Compiler](https://software.intel.com/en-us/fortran-compilers)
 
 If using GNU Fortran, install also the OpenMPI package
 ```
-sudo apt-get install --reinstall openmpi-bin libopenmpi-dev # Ubuntu 
+sudo apt-get install openmpi-bin libopenmpi-dev # Ubuntu 
 sudo zypper in openmpi openmpi-devel # OpenSUSE
 ```
 For the Python code it is necessary the pyevtk package to convert the csv files to vtk. 
@@ -28,7 +28,14 @@ For the visualization, you can use Paraview or some program that reads VTK files
 
 ## Input and Output
 
-s
+The input needs a configuration file named settings.ini , which contains the physical properties and numerial parameters for the simulation, and files containing the positions of the molecules. Optionally a file containing the initial velocity of the particles can also be provided. 
+
+The output contains the position and velocities of the molecules. Optionally the angle of rotation of particles, and forces related to intermolecular interactions can also be extracted.
+
+## Postprocessing
+
+The program automatically converts the .csv results to VTK, so one may use this result to postprocess on paraview. 
+Some python scripts are provided to calculate concentration, distribution entropy, viscosity and  other things. The theory behind these program is summarized at the Master Thesis that will be published soon. 
 
 ## References
 
@@ -37,3 +44,8 @@ Jason R. Blevins ACM Fortran Forum 28(3), 2–7, 2009.
 https://github.com/jannisteunissen/config_fortran
 Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications, by Michael Griebel (Author), Stephan Knapek (Contributor), Gerhard Zumbusch (Contributor) 
 
+## Acknowledgments 
+
+The author to acknowledge the support of this work by FAPESP-Brazil under the grant number 2017/05643-8 and FAEPEX Unicamp. 
+
+