Hi Sir, You mean like choosing OPLS forcefield for all-atom model would be moer appropriate for me?
Thank you. On Fri, May 19, 2017 at 5:15 PM, Sailesh Bataju <thela...@gmail.com> wrote: > Hi Sir/Ma'am, > > I've finally created parameter file of isobutane using gromos54a7 > forcefield for all-atom model. Some of the parameters for bond angle > parameters like H-C-H and C-C-H bond angle were not found in ffbonded.itp > file in the relevant forcefield, instead I used FTFE - CTFE - FTFE and > CLChl - CChl - CLChl respectively which i found it in the sample of the > file generated by https://atb.uq.edu.au/ website. Somehow luckily found > corresponding bond angle approximately equivalent to the experimental data > observed but didn't find the bond angle constant in experimental data. > Therefore I'm not sure if I can trust the parameter selected. > > I need your advice to help me decide to go further. > Thank you very much. > > -- > Self-reliant is the great potential for success. > -- Self-reliant is the great potential for success. -- 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.
