A collection of tools for developing coarse-grained models for molecular simulations with consistent dynamic properties.

A small library for tools to run IOMK and IOMK-Gauss-Newton(GN).

Implements the main interface to iteratively optimzize the drift matrix for the auxiliary variable generalized Langevin thermostat as implmented in LAMMPS, using the IOMK[1][2] and IOMK-GN[3] ("iterative optimization of memory kernels (Gauss-Newton)") method.

[1] Klippenstein, V. and van der Vegt, N. F. A. Journal of Chemical Theory and Computation 2023 19 (4), 1099-1110 https://10.1021/acs.jctc.2c00871

[2] Klippenstein and Nico F. A. van der Vegt J. Chem. Phys. 28 July 2022; 157 (4): 044103. https://doi.org/10.1021/acs.jctc.2c00871

[3] Klippenstein, V.; Wolf N. and van der Vegt, N. F. A. (in preperatiion)