>> >>> Hello everyone, >>> >>> I know the following question has been discussed many times in the archive >>> but unfortunately I am still unclear about it therefore I would like to ask >>> for your patience. >>> >>> I am interested in non bonded interactions, i.e LJ(SR) and it has been >>> said that LJ-14 potentials are /inter/molecular non bonded interactions. >>> >> >> 1-4 interactions are intramolecular, occurring between atoms separated by 3 >> bonds. They are not intermolecular. > > > Sorry, that was my mistake. I meant intra/ molecular nonbonded. Thats is why > I was wondering if I have to add up to LJ SR or not. Now it is clear that > the sum of [ LJ-14 + LJ (SR) ] give the actual non bonded potentials. Thank > you so much.
I guess they are non-bonded because these atoms are not directly bound. They are separated by 3 chemical bonds, yet belonging to the same molecule. -- Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept. Univ. Rochester, Rochester, New York 14627-0216 THE UNITED STATES OF AMERICA -- 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
