normal all-atom for protein?

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9 years 5 months ago #4463 by albumns
all-atom for protein? was created by albumns
Hello,

I am interested in in mix CG with AA since my system is big but I am still interested in the atomic details of my membrane protein. So I am just wondering can we somehow mix Martin FF (for lipids and water) with nowadays widely used AMBER99-ILDN or CHARMM36 FF (for protein)?

If yes, could someone provide a tutorial for it?

Here I found a mix FF, called SIRAH FF which is only for water/protein system instead of membrane:

www.sirahff.com/2012/09/sirah-forcefield-in-gromacs.html

Thanks a lot

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9 years 3 months ago #4528 by Pim
Replied by Pim on topic all-atom for protein?
We are working towards an adaptive resolution scheme for multiscaling simulations. It's not so easy though, so at the moment there's no quick fix for your question and it only works properly for simple systems such as water.

You can find out more in a recent example of a mixed QM/MM/CG systems using Martini at pubs.acs.org/doi/abs/10.1021/ct500956u , in our paper pubs.acs.org/doi/abs/10.1021/ct5001523 and on cgmartini.nl/cgmartini/index.php/example...ations2/multiscaling

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