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About Colvars Tutorial
This document describes using collective variables (CVs) in Colvars and molecular dynamics simulations to study the association of two polyleucine peptides. It outlines analyzing unbiased trajectories to define CVs, then using restraints on distance and orientation CVs in NAMD simulations to efficiently estimate the binding free energy between the peptides. The goal is to capture the important degrees of freedom, such as distance and relative orientation, while limiting sampling to yield a quick estimate.
Detailed Information
| Author: | ['Jorge Ramón Cantero Piñénez'] |
|---|---|
| Publication Year: | 2019 |
| Pages: | 5 |
| Language: | English |
| Format: | |
| Price: | FREE |
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