2 papers
cs.CE2018
Acceleration of Mean Square Distance Calculations with Floating Close Structure in Metadynamics Simulations
Jana Pazúriková, Jaroslav Oľha, Aleš Křenek +1
Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten…
cs.DC2014
Large-Scale Molecular Dynamics Simulations for Highly Parallel Infrastructures
Jana Pazúriková
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with mo…