ForConX: A Forcefield Conversion Tool Based on XML

Autor(en)

Volker Lesch, Diddo Diddens, Carlos E. S. Bernardes, Benjamin Golub, Alain Dequidt, Veronika Zeindlhofer, Marcello Sega, Christian Schroeder

Abstrakt

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(en)

Institut für Computergestützte Biologische Chemie, Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

Universität Münster, Universidade de Lisboa, Universität Rostock, Institut de Chimie de Clermont‐Ferrand, CNRS UMR 6296

Journal

Journal of Computational Chemistry

Band

38

Seiten

629-638

Anzahl der Seiten

10

ISSN

0192-8651

DOI

https://doi.org/10.1002/jcc.24708

Publikationsdatum

04-2017

Peer-reviewed

Ja

ÖFOS 2012

104022 Theoretische Chemie, 103006 Chemische Physik, 102009 Computersimulation

Schlagwörter

ASJC Scopus Sachgebiete

Computational Mathematics, Allgemeine Chemie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/3510c95b-2857-4406-a8e8-6ee00d30f70d