Hello Kester, Setting the first value in the defaults directive to 1 indicates that you want to use the 6-12 LJ potential. As far as I understand, setting N is only necessary if you want the repulsive LJ term to be something other than 12. I don't think you need to do anything else. The first defaults entry looks good.
See page 144 of the Gromacs 5.0.2 manual. Best, Eric On Tue, Oct 28, 2014 at 7:40 PM, Kester Wong <kester2...@ibs.re.kr> wrote: > Dear all, > > > I am using GROMACS 5.0, could anyone tell me how can I use the LJ 6-12 in > my calculations? > > My force field [ defaults ] is as follows: > > > [ defaults ] > > ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ > > 1 2 yes 0.5 0.5 > > > According to the manual, do I add "N" equals to 12 to enable the LJ 6-12 > (carbon-water) interaction parameters to be used, without using the look up > table "table6-12.xvg"? > > > [ defaults ] > > ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ N > > LJ 2 yes 0.5 0.5 > 12 > > My current system already has the following parameters bonding, > nonbonding, graphene, water and ions topologies; based on the TIPS3P and > CHARMM27 models. > > Thanks for any input! > > Regards, > Kester > > > > -- > 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.
