ForConX: A Forcefield Conversion Tool Based on XML
- Author(s)
- Volker Lesch, Diddo Diddens, Carlos E. S. Bernardes, Benjamin Golub, Alain Dequidt, Veronika Zeindlhofer, Marcello Sega, Christian Schroeder
- 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.
- Organisation(s)
- Department of Computational Biological Chemistry, Computational and Soft Matter Physics
- External organisation(s)
- Universität Münster, Universidade de Lisboa, Universität Rostock, Institut de Chimie de Clermont‐Ferrand, CNRS UMR 6296
- Journal
- Journal of Computational Chemistry
- Volume
- 38
- Pages
- 629-638
- No. of pages
- 10
- ISSN
- 0192-8651
- DOI
- https://doi.org/10.1002/jcc.24708
- Publication date
- 04-2017
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104022 Theoretical chemistry, 103006 Chemical physics, 102009 Computer simulation
- Keywords
- ASJC Scopus subject areas
- Computational Mathematics, General Chemistry
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/3510c95b-2857-4406-a8e8-6ee00d30f70d