Be careful if you are going to change the parameter to zero , because there is a combination rule that defines the usage of C6 and C12. and this combination rule is defined in the *.itp file
On Mon, Sep 27, 2010 at 8:34 PM, <nishap.pa...@utoronto.ca> wrote: > How can I do that using OPLSAA, because in the nb.itp file the values are > for sigma/epsilon? Can I change C6=0 in the code file? > > > Quoting David van der Spoel <sp...@xray.bmc.uu.se>: > > On 2010-09-27 18.37, nishap.pa...@utoronto.ca wrote: >> >>> Hello, >>> >>> Is there a way to turn off the 6-term in LJ 6-12 potential? >>> >>> -Nisha P. >>> >>> Set the parameters to zero? >> >> -- >> David van der Spoel, Ph.D., Professor of Biology >> Dept. of Cell & Molec. Biol., Uppsala University. >> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. >> sp...@xray.bmc.uu.se http://folding.bmc.uu.se >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> Please don't post (un)subscribe requests to the list. Use the www >> interface or send it to gmx-users-requ...@gromacs.org. >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> > > > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use thewww interface > or send it to gmx-users-requ...@gromacs.org. > > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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