If eplilon of hydrogen atom is zero then the lennard jones interaction of OH bond (at 0.22nm)is also zero. Is it correct?
I used equation 4.5 to calculate LJ energy. Nilesh On Fri, June 10, 2011 2:47 pm, Justin A. Lemkul wrote: > > > Nilesh Dhumal wrote: > >> Hello, >> >> >> How can I calculate Lennard Jones interaction for two selected atoms >> with a specific distance? >> > > Using energygrps might be an option if you need to monitor the > interaction over time. Otherwise, if the distance is fixed, just plug all > the parameters into the LJ equation. In theory, you could calculate the > interactions this way over time, as well, even if the distance changes. > > -Justin > > >> I am using Gromacs 4.0.7 version. >> >> >> Thanks >> >> >> 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
