Network visualization of conformational sampling during molecular dynamics simulation
نویسندگان
چکیده
منابع مشابه
Molecular Dynamics Simulation and Visualization
We have developed atomic-scale material models capable of melting, crystallization and amorphization. These models feature molecular dynamics governed by Langevin equations of motion in which particle interact through attractive covalent forces and short-range repulsion forces. Also, we present an interactive virtual visualization tool for the simulation of atomic scale material behavior. An ap...
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A comparison study has been carried out to test the relative efficiency of Metropolis Monte Carlo and molecular dynamics simulations for conformational sampling. The test case that has been examined is liquid hexane. OPLS potential functions have been used with sampling of external motions and internal angle bending and torsions. The BOSS 3.6 and AMBER 4.0 programs were used to perform the inte...
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ژورنال
عنوان ژورنال: Journal of Molecular Graphics and Modelling
سال: 2013
ISSN: 1093-3263
DOI: 10.1016/j.jmgm.2013.10.003