See ligpargen online server to find out opls file format. Here you have to draw your require structure then generate smile sequence set charge and select optimization level it will generate corresponding ff in opls format. Finally you have to change sigma and epsilon and bonded parameters you will get your opls ff. I hope it will help you
On Fri, Jul 26, 2019, 12:43 Dhrubajyoti Maji <dmaj...@gmail.com> wrote: > Dear gromacs users, > I am writing the top file for liquid acetamide system for > OPLS FF. I am confused with the [pairs] section. Should I give the 1-4 > atom numbers here or left it empty for OPLS to calculate this by itself ? > Another question is, in [ atomtypes] section what should be written first , > sigma or epsilon ? > Thanks and regards > Dhrubajyoti Maji > -- > 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. > -- 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.
