Filtern
Erscheinungsjahr
- 2013 (1)
Dokumenttyp
- ZIB-Report (1) (entfernen)
Sprache
- Englisch (1)
Volltext vorhanden
- ja (1)
Gehört zur Bibliographie
- nein (1)
Schlagworte
- Meshfree (1) (entfernen)
Institut
- Numerical Mathematics (1) (entfernen)
Obtaining a sufficient sampling of conformational space is a common problem in molecular simulation. We present the implementation of an umbrella-like adaptive sampling approach based on function-based meshless discretization of conformational space that is compatible with state of the art molecular dynamics code and that integrates an eigenvector-based clustering approach for conformational analysis and the computation of inter-conformational transition rates. The approach is applied to three example systems, namely n-pentane, alanine dipeptide, and a small synthetic host-guest system, the latter two including explicitly modeled solvent.