Thanks for your answer. Actually, it was the force field paper which I was considering, printed this wrong. Now the problem is sorted. Thanks again.
On Sun, 28 Jul 2019 at 08:37, KRISHNA PRASAD GHANTA <chemkris...@gmail.com> wrote: > 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. > -- 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.
