GOPAL: A Water Model with Improved Thermodynamic Properties over a Large Pressure and Temperature Range Optimized Using Multistate Reweighting and Configuration Space Mapping.

ABSTRACT: We show how reweighting and configuration mapping algorithms can be used to efficiently optimize molecular models using thermodynamic properties at a large number of state points from molecular simulations. As a proof of concept, we perform a multidimensional, multiobjective parameterization of a rigid water model over a large pressure [1-5000 atm] and temperature [274.15-372.15 K] range to the experimental property surfaces estimated using the IAPWS95 equation of state for water. Over 4000 parameter combinations in a six-dimensional parameter space were explored during the minimization. A similar parameterization with standard techniques would have taken more than 250 CPU years, but with the application of the newly developed techniques, the computational time was reduced to four CPU mont

SUBMITTER: Paliwal H 

PROVIDER: S-EPMC12642512 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature