Force Field X is an atomic resolution molecular modeling application that targets open research questions in the areas of:

• predicting the structure, thermodynamic stability and solubility of organic polymer crystals,
• predicting the effect of missense mutations on protein structure, thermodynamics and molecular phenotype
• computational design of biomolecules in both soluble and crystalline environments

Please see the Force Field X website for more details.

To clone the Force Field X source using GIT:

git clone [email protected]:SchniedersLab/forcefieldx.git forcefieldx

In the future, your clone of Force Field X can be updated to the latest version using the command:

git pull origin master

A Maven project file (pom.xml) is provided to build Force Field X on any platform. After cloing the Force Field X git repository, change directoies into the base project directory. Then execute:

mvn

This requires Maven v. 3.2 or later to be installed with its bin directory included in your $PATH environment variable. The first time this command is executed, Maven will download build dependencies and Force Field X runtime dependecies. Future executions are quicker. Force Field X will self-test its modules and report failures. Only code that passes all testing should be pushed to the GitHub repository, so if any test fails it may be due to a local configuration issue. To execute the tests:

mvn -DskipTests=false

Additional tests, ordinarily skipped due to length of running them (~15 minutes on a single core of a 2013 CPU) can be accessed via the ffx.ci property, as such:

mvn -DskipTests=false -Dffx.ci=true

Currently, JDKs 1.8, 9, 10, 11, and 12 are supported. After installing a supported JDK, point the JAVA_HOME environment variable to the JDK directory, and then add the JDK bin directory to your path.

Once the Maven build succeeds, Force Field X can be executed using platform dependent start-up scripts located in the bin. On Mac OS X or Linux:

bin/ffxc Energy examples/alamet.xyz

On Windows:

bin/ffxc.bat Energy examples/alamet.xyz

The ffx/bin directory should be appended to your $PATH environment variable. The "Energy" command refers to an internal version of the Energy.groovy script that can be found in the ffx/scripts directory. To embed your own script within FFX, place it into the scripts directory and rebuild FFX.