Publication: Bottom-Up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models with Accurate Dynamics

This entry provides all results (memory kernels, VACFS etc.) as text files, as well as input data for the AA model and the CG models discussed in the related publication including tabular potentials and the coupling matrices for the application of the auxiliary variable GLE thermostat.

Data and Resources

https://doi.org/10.48328/tudatalib-937link
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Field	Value
Publication(s)	Publication 1 Title of related publication Bottom-up informed and iteratively optimized coarse-grained non-Markovian water models with accurate dynamics Year of related publication 2023 DOI of related publication (not DOI of data resources) 10.1021/acs.jctc.2c00871
Funding	DFG Project No. 233630050-TRR146
Subproject	Project A2: Dynamically consistent coarse-grained models
Cooperation partner(s)	Technical University of Darmstadt
Responsible Person's Name (PI)	Prof. Dr. Nico van der Vegt
Responsible Person's Email for further data requests	vandervegt@cpc.tu-darmstadt.de
Responsible Person's Affiliation	Institute for Computational Physical Chemistry, Technical University of Darmstadt, Germany