From a586cbc0e00122565a2b8ab0a62fc84839aec524 Mon Sep 17 00:00:00 2001
From: moldyn-nagel <45035918+moldyn-nagel@users.noreply.github.com>
Date: Tue, 15 Jan 2019 15:08:35 +0100
Subject: [PATCH] Update README.md

Update Readme
---
 README.md | 19 +++++++++++++------
 1 file changed, 13 insertions(+), 6 deletions(-)

diff --git a/README.md b/README.md
index a55a0f1..46e513a 100644
--- a/README.md
+++ b/README.md
@@ -1,7 +1,8 @@
 # About #
 
-FastPCA is a PCA-calculator programmed in C++(11).
-Computation is parallelized with OpenMP.
+*FastPCA* is a PCA-calculator programmed in C++11 parallelized with OpenMP.
+
+The *FastPCA* package is an implementation of the principal component analysis of large MD data sets, using either Cartesian atom coordinates, interatom distances or backbone dihedral angles as input coordinates. In particular, it features the dihedral angle PCA on a torus (dPCA+) by Sittel et al., 2017, which performs maximal gap shifting to treat periodic data correctly. It is optimized and parallelized with constant memory consumption for large data sets.
 
 For fast matrix diagonalization, LAPACK is used (and needed, of course).
 
@@ -28,17 +29,23 @@ If you use the code for published works, please cite as
 
 Create a build-directory in the project root and change into
 that directory:
-   # mkdir build
-   # cd build
+```
+    # mkdir build
+    # cd build
+```
 Run cmake, based on the underlying project:
-   # cmake ..
+```
+    # cmake ..
+```
 Hopefully, everything went right.
 If not, carefully read the error messages.
 Typical errors are missing dependencies...
 
 If everything is o.k., run make (on multicore machines, use '-j' to parallelize
 compilation, e.g. 'make -j 4' for up to four parallel jobs):
-   # make
+```
+    # make
+```
 Now, you should find the 'fastca' binary in the 'src' folder.
 
 ## Requirements ##