diff --git a/README.md b/README.md index 94aec16adc0cb2a452accff313ef3489d7203fb1..4e33b310072e0a327e8ca5f8114962b124f5a04e 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,6 @@ # Amber Parser ##Version 0.0.1a -This is the parser for SANDER and PHEMD Molecular Dynamics codes in [Amber](http://ambermd.org). +This is the parser for SANDER and PMEMD Molecular Dynamics codes in [Amber](http://ambermd.org). The official version lives at: git@gitlab.mpcdf.mpg.de:nomad-lab/parser-amber.git @@ -23,12 +23,12 @@ The required python packages can be installed with (see [python-common](https:// pip install -r nomad-lab-base/python-common/requirements.txt ## Usage -Amber (SANDER/PHEMD) output files can be parsed with: +Amber (SANDER/PMEMD) output files can be parsed with: python AMBERParser.py [path/toFile] ## Test Files -Example output files of Amber (SANDER/PHEMD) can be found in the directory test/examples. +Example output files of Amber (SANDER/PMEMD) can be found in the directory test/examples. More details about the calculations and files are explained in a README in this directory. # Documentation of Code