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Differentiable simulations for biased dynamics.

Current examples and instructions:

2D MullerBrown potential

This example shows a famous case of a two dimensional potential used to test new methods of enhanced sampling. The bias uses regular grid of gaussians with variable height.

5D Muller-Brown potential

Similar to the previous case but two more harmonic DOFs are added to make things more difficult. The method needs to identify the most importand DOFs and bias along them.

Alanine dipeptide

Using modified torchmd package, we investigate Alanine dipeptide dynamics. The forcefield used is ff19SB from amber package.

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Differentiable simulations for rare events sampling

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