By default, Within a same molecule 1-2 and 1-3 interactions does it get excluded? Nilesh On Tue, November 9, 2010 10:19 am, Justin A. Lemkul wrote: >
> > Nilesh Dhumal wrote: > >> Hello, >> I am working on a system which has a diatomic solute surrounded by water >> molecules. I want to exclude the 1-2 and 1-3 interactions for solute. I >> am using OPLS force fild (Gromacs version 4.0.5). > > If it's diatomic, what 1-3 interactions can it have? Set nrexcl in the > topology accordingly. That's what it's there for. > > -Justin > > >> Nilesh >> >> >> >> > > -- > ======================================== > > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > > ======================================== > -- > gmx-users mailing list [email protected] > 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 [email protected]. Can't post? Read > http://www.gromacs.org/Support/Mailing_Lists > > > -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
