rs@md

reactive steps @ molecular dynamics

rs@md is a wrapper program written in C++ 2017. It wraps around a molecular dynamics engine, i.e. it can read, manipulate and write input files, start a molecular dynamics sequence with that engine, wait for it to finish and subsequently read the output of that last MD run. Thereby, rs@md introduces reactive steps into classical molecular dynamics simulations.

Currently, the only supported molecular dynamics engine is GROMACS.

Requirements

• Boost Program Options

Installation guide

git clone https://github.com/myrabiedermann/rsmd.git
cd rsmd
mkdir build
cd build
cmake ..

Quick start

Building rs@md results in an executable named "rsmd", which can be executed in the command line via

./rsmd

Additional information are provided when using the --help flag

./rsmd --help