Berlin 2015 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 51: P16: New Instruments and Methods

CPP 51.2: Poster

Mittwoch, 18. März 2015, 10:00–13:00, Poster A

Force field conversion and comparison — •Volker Lesch¹, Carlos E. S. Bernardes², Jose Nuno Canongia Lopes², Marcello Sega³, Othmar Steinhauser³, Christian Schröder³, Luis Miguel Varela Cabo⁴, Hadrian Montes⁴, Trinidad Mendez-Morales⁴, and Andreas Heuer¹ — ¹Westfälische Wilhelms-Universität Münster — ²Universidade de Lisboa — ³Universität Wien — ⁴University of Santiago de Compostela

Force fields are the core of each molecular dynamics (MD) simulation but each MD-simulation package has its advantages and drawbacks. Therefore, sometimes a conversion of force fields is necessary which is very tedious and error-prone. Here, we present the conversion tool ForConX (force field based on XML structure). ForConX is written in Python and organized in different moduels for each of the following MD packages: Gromacs, Amber, Charmm, DL_POLY.

Several studies focused on the effect of polarization on simulation results. Here, for the first time we compare two optimized force field and elucidate the real gaps between non-polarizable and polarizable MD-simulations. More specifically, we focus on the limits describing structure and dynamics of the optimized non-polarizable force field OPLS-AA and the optimized polarizable force field APPLE&P.