Approximation of collective variables by neural networks – Anncolvar

Vojtech Spiwok from UCT

Many methods have been developed to accelerate molecular dynamics simulations. Some of these methods are based on artificial forces applied on certain descriptors of the molecular systems, also known as collective variables. Some potentially useful collective variables are impossible or difficult to calculate on-the-fly during a simulation. To solve this problem we developed a package for approximation of a collective variable using a neural network. This package was demonstrated on metadynamics simulation of mini-protein folding.

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Future webinars

   24. 9. at 9:30 – SBC: an R package for simulation-based calibration and validation of statistical models and algorithms.
   1. 10. at 9:30 – to be defined later.
   8. 10. at 9:30 – MOLE: Analysis of Protein Channels.
15. 10. at 9:30 – ACC II: Calculation of partial atomic chages.

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