Questions tagged [multiscale-modeling]

Questions pertaining to multiscale phenomena in materials modeling.

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1 answer
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To what extent can coarse-grained models retain the essential quantum mechanical characteristics of a system?

To what extent can current coarse-grained models, within the context of multiscale modelling, retain essential quantum mechanical characteristics such as electron correlation, polarization, and ...
4 votes
1 answer
138 views

Understanding use of Machine Learning in Multiscale Enhanced Sampling

Multiscale Enhanced Sampling Using Machine Learning Multiscale enhanced sampling (MSES) allows for enhanced sampling of all-atom protein structures by coupling with the accelerated dynamics of the ...
4 votes
2 answers
176 views

What does it mean by "scale mismatch" and "bridging of scales"?

As far as I understood, molecular simulation works in two types of scales: temporal scale - how much time is required to simulate the model. spatial scale - how much memory-space is required to ...
5 votes
2 answers
283 views

Scales for simulation

I am looking for literature on various scales (time, length, etc.) in atomistic or molecular simulation. So far I have found bits and pieces here and there. E.g. this is one of them. However, this is ...
1 vote
0 answers
53 views

What would the items look like if we put them on a length scale? [closed]

The following table is taken from page#434 of the book Schlick, Tamar. Molecular modeling and simulation: an interdisciplinary guide. Vol. 2. New York: Springer, 2010. What would the same items ...
19 votes
2 answers
112 views

What are some common techniques for building multiscale models for materials?

Most, if not all, material systems are multiscale in nature that are described by different physics at different length and time scales, ranging from density functional theory (DFT) to phase field ...