7.2. Data Curation for Coarse-Grained Force-Field Data

7.2.1. The Martini Coarse-Grained Force-Field

In this tutorial, we show step by step how to curate data for the Martini Coarse-Grained Force-Field into WebFF using the WebFF Excel data template and the WebFF.py Python library.

Martini Force-Field Data Source
WebFF Excel Spreadsheet Data Entry

The data for the Martini force-field was ported to the Excel spreadsheet called: WebFF-DocumentationXMLCoarse-GrainedWebFF-CoarseGrained-DataTemplate.xlsx


There are three sections of Metadata to include

Atom Types

The atom types for Martini are general in nature, and each entry can stand for a number of similar but related chemical moeities.

Excel to XML Conversion

7.2.2. References

  1. Siewert J. Marrink, H. Jelger Risselada, Serge Yefimov, D. Peter Tieleman, and Alex H. de Vries, “The MARTINI Force Field:  Coarse Grained Model for Biomolecular Simulations,” J. Phys. Chem. B, 111 (27), pp 7812–7824, (2007).
  2. Martini v2.2 Force-Field Parameters, http://www.cgmartini.nl/images/parameters/ITP/martini_v2.2.itp