[gmx-users] Different models of TMAO

[Erik Marklund]

Dear Dilip,

Perhaps you are aware of these publications http://dx.doi.org/10.1021/jacs.7b11695, https://doi.org/10.1103/PhysRevLett.119.108102.

Unless someone provides parameter files for you, you will need to learn how the gromacs topology and force field files work. That is a good thing to know long-term anyway if you plan on doing MD in the future.

Kind regards,
Erik
______________________________________________
Erik Marklund, PhD, Associate Professor  of Biochemistry
Associate Senior Lecturer in Computational Biochemistry
Department of Chemistry – BMC, Uppsala University
+46 (0)18 471 4562
erik.marklund at kemi.uu.se<mailto:erik.marklund at kemi.uu.se>

On 20 Mar 2019, at 16:24, Dilip.H.N <cy16f01.dilip at nitk.edu.in<mailto:cy16f01.dilip at nitk.edu.in>> wrote:

Hello all,
I have run a simulation with TMAO using Charmm36 FF and i want to see
whether different models of TMAO ie., Kast, Netz and Garcia models do
solvate/behave in the same way.
So, can anybody share the relevant parameter files as .rtp, .itp etc., of
the above mentioned three different TMAO models required to run the
simulations...
How can i include the epsilon and LJ parameters in it...?

Any suggestions are appreciated.
Thank you.
---
With Best Regards,

Dilip.H.N
Ph.D. Student.

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