2 papers
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…
physics.comp-ph2025
Autodifferentiable Geometric Restraints for Enhanced Sampling Simulations with Classical and Machine Learned Force Fields
Gustavo R. Pérez-Lemus, Cintia A. Menendez, Yinan Xu +3
The use of external restraints is ubiquitous in advanced molecular simulation techniques. In general, restraints serve to reduce the configurational space that is available for sam…