\textsf{ZIBgridfree}: efficient conformational analysis by partition-of-unity coupling

DOI10.1007/s10910-013-0265-1zbMath1298.92123MaRDI QIDQ460863

Adam Nielsen, Marcus Weber, Alexander Bujotzek, Ole Schütt, Konstantin Fackeldey

Publication date: 9 October 2014

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-013-0265-1

zbMATH Keywords

molecular simulation; meshfree methods; conformational analysis

Mathematics Subject Classification ID

92E10: Molecular structure (graph-theoretic methods, methods of differential topology, etc.)

94-04: Software, source code, etc. for problems pertaining to information and communication theory

Related Items

ZIBMolPy

Uses Software

• Gromacs
• ZIBgridfree
• ACPYPE