[gmx-users] Force field for urea and urea-TMAO mixture

Erik Marklund erik.marklund at kemi.uu.se
Thu Mar 26 14:41:00 CET 2020


Dear Ishrat,

I recommend this article and references therein for TMAO + urea parameters: http://dx.doi.org/10.1021/jacs.7b11695.

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 5 Mar 2020, at 10:05, Alessandra Villa <alessandra.villa.biosim at gmail.com<mailto:alessandra.villa.biosim at gmail.com>> wrote:

Hi,
The urea model of Lorna Smith (
https://pubs.acs.org/doi/abs/10.1021/jp030534x
) should be compatible with  GROMOS force field.
Best regards
Alessandra

On Wed, Mar 4, 2020 at 7:00 AM ISHRAT JAHAN <jishrat17 at gmail.com> wrote:

Dear all,
I want to do MD simulation of protein in urea and urea-TMAO mixture. Can
you suggest me which force field would be better for urea and urea tmao
mixture? Is Kast-2016 TMAO model is compatible with gromos54a5 force field
as I have done the simulation of protein with this force field. Any
suggestions regarding this will be highly appreciated.
Thank you
Regards


--
Ishrat Jahan
Research Scholar
Department Of Chemistry
A.M.U Aligarh
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