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.markl...@kemi.uu.se<mailto:erik.markl...@kemi.uu.se> On 20 Mar 2019, at 16:24, Dilip.H.N <cy16f01.di...@nitk.edu.in<mailto:cy16f01.di...@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. [image: Mailtrack] <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> 20/03/19, 20:54:23 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org<mailto:gmx-users-requ...@gromacs.org>. När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
