Tag Archive
Extending Force Fields
A common, and time-consuming, task in molecular simulation is creating entries for new molecules for a given force-field. The antechamber program from the Amber suite of tools handles most of the details of this process for Amber related force-fields. However to use it with Adun its output still needs to be converted to the FFML [...]
The Force Field Markup Language (FFML)
The possibility of sharing simulation templates and results has been a missing feature in standard molecular simulations packages for many years. The usefulness of such collaborative approach is clear when comparing algorithms, validating simulations or building datasets of precomputed simulations. Realizing this problem, the Adun team realized years ago that the power of our software [...]
