_free-energy-landscape-of-the-alanine-dipeptide.jpg "Free energy landscape of the alanine dipeptide from ns 1 Video Screenshot Preview")
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⏲ Duration: 1 min 0 sec
✓ Published: 04-Sep-2009
✓ Published: 04-Sep-2009
Description:
We used ACEMD [1] and the PLUMED [2] plugin to compute the phi-psi free energy landscape of the alanine dipeptide via well-tempered metadynamics. Observe how (especially at the beginning) the free energy basins are filled in turns.nnMethods: the dipeptide was modelled in vacuo with the CHARMM forcefield.The total length of the run was 10 ns, simulated with a timestep of 1 fs. A total of 100,000 gaussians were deposited at a rate of one every 100 fs.The 1000 animation frames were taken at 10
We used ACEMD [1] and the PLUMED [2] plugin to compute the phi-psi free energy landscape of the alanine dipeptide via well-tempered metadynamics. Observe how (especially at the beginning) the free energy basins are filled in turns.nnMethods: the dipeptide was modelled in vacuo with the CHARMM forcefield.The total length of the run was 10 ns, simulated with a timestep of 1 fs. A total of 100,000 gaussians were deposited at a rate of one every 100 fs.The 1000 animation frames were taken at 10
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