need help with coordinates and topology for liner xylan and brantched xylan for CG simulation

[ludan0719]

Hello, I really like Polyply. I have already found cellulose in your Martini3. It is very useful for my research. As a beginner in MD, I would like to ask how to use the Polyply tool to build the initial structure and topology files for coarse-grained simulations of xylan (linear and branched)? And how to place a large amount of hemicellulose next to cellulose to simulate the composition of plant cell walls?

[fgrunewald]

@ludan0719 at the moment there is no model for xylan or hemicellulose. You would have to parametrize these models yourself first, which can be quite challenging. You find some details in this paper https://pubs.acs.org/doi/10.1021/acs.jctc.2c00757

[ludan0719]

Thanks!!!