If you will use Lennard-Jones potential, you can combine both epsilons: AB = sqrt(AA*BB)
Osmair > Date: Tue, 24 Aug 2010 15:48:56 -0400 > From: jalem...@vt.edu > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Epsilon AA, Epsilon AB, Epsilon BB > > > > Rohit Malshe wrote: > > Dear all, > > > > I want to use a system in which > > > > Epsilon AA = 1 and Epsilon BB = 0.5. > > > > But I want to use Epsilon AB = 1.5. > > > > How do I do that in gromacs? > > > > > > http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials > > -Justin > > -- > ======================================== > > 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 gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
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