most citedAutodifferentiable Geometric Restraints for Enhanced Sampling Simulations with Classical and Machine Learned Force Fields

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cond-mat.soft2025

Out-of-equilibrium modeling of lyotropic liquid crystals: from binary simulations to multi-component theory

Jonathan Salmerón-Hernández, Pablo Zubieta-Rico, Juan de Pablo

We present a thermodynamically consistent theoretical framework for lyotropic liquid crystals (LCs) based on the GENERIC (General Equation for the Non-Equilibrium Reversible-Irreve…