[gmx-users] Regarding TMAO model in gromacs

Dilip H N cy16f01.dilip at nitk.edu.in
Tue Sep 19 20:33:54 CEST 2017

1] I want to know which is the model of TMAO molecule that is present in
charmm36 FF ..??
2] How can i use the Kast, Netz, Garcia, etc models in gromacs .. (when i
referred the literature i came across the different models of TMAO and the
charges, sigma, epsilon values are different from the above-mentioned
models with respect to .rtp, ffnonbonded.itp files in charmm36 FF. )
Do i need to make changes in the .rtp files to incorporate the other models
?? or any other way..??
So how can i solve this issue...

Any suggestions are appreciated....

Thank you

With Best Regards,

Ph.D Student

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