title: ForConX: A forcefield conversion tool based on XML.
abstract: The force field conversion from one MD program to another one is exhausting and error-prone. Although single conversion tools from one MD program to another exist not every combination and both directions of conversion are available for the favorite MD programs Amber, Charmm, Dl-Poly, Gromacs, and Lammps. We present here a general tool for the force field conversion on the basis of an XML document. The force field is converted to and from this XML structure facilitating the implementation of new MD programs for the conversion. Furthermore, the XML structure is human readable and can be manipulated before continuing the conversion. We report, as testcases, the conversions of topologies for acetonitrile, dimethylformamide, and 1-ethyl-3-methylimidazolium trifluoromethanesulfonate comprising also Urey-Bradley and Ryckaert-Bellemans potentials. © 2017 Wiley Periodicals, Inc.
authors.affiliation: Westfälische Wilhelms-Universität Münster, Institut für physikalische Chemie, Corrensstraße 28/30, Münster, 48149, Germany.
authors.forename: Volker
authors.initials: V
authors.lastname: Lesch
authors.affiliation: Westfälische Wilhelms-Universität Münster, Institut für physikalische Chemie, Corrensstraße 28/30, Münster, 48149, Germany.
authors.forename: Diddo
authors.initials: D
authors.lastname: Diddens
authors.affiliation: Centro de Quimica Estrutural, Instituto Superior Técnico, University Lisboa, Av. Rovisco Pais, Lisboa, 1049-001, Portugal.
authors.forename: Carlos E S
authors.initials: CE
authors.lastname: Bernardes
authors.affiliation: Institut für Chemie, Physikalische und Theoretische Chemie, Universität Rostock, Dr.-Lorenz-Weg 1, Rostock, 18059, Germany.
authors.forename: Benjamin
authors.initials: B
authors.lastname: Golub
authors.affiliation: Institut de Chimie de Clermont-Ferrand, CNRS UMR 6296, Université Blaise Pascal, Université Clermont Auvergne, Aubiere, F-63178, France.
authors.forename: Alain
authors.initials: A
authors.lastname: Dequidt
authors.affiliation: Faculty of Chemistry, Department of Computational Biological Chemistry, University of Vienna, Währingerstraße 19, Vienna 1090, Austria.
authors.forename: Veronika
authors.initials: V
authors.lastname: Zeindlhofer
authors.affiliation: Faculty of Chemistry, Department of Computational Biological Chemistry, University of Vienna, Währingerstraße 19, Vienna 1090, Austria.|Faculty of Physics, University of Vienna, Boltzmanngasse, 5, A-1090, Vienna, Austria.
authors.forename: Marcello
authors.initials: M
authors.lastname: Sega
authors.affiliation: Faculty of Chemistry, Department of Computational Biological Chemistry, University of Vienna, Währingerstraße 19, Vienna 1090, Austria.
authors.forename: Christian
authors.initials: C
authors.lastname: Schröder
keywords: MD; XML; force field; force field conversion