Hi, You have to compute all the pairwise interactions if you want to compare all the pairwise interactions.
But I'm deeply skeptical that you can learn anything from this anyway. The potential energy of typical force fields is not constructed to be decomposable, and such an analysis neglects the entropic component of the free energy anyway. Mark On Tue, 16 Apr 2019 at 07:52, SHAHEE ISLAM <[email protected]> wrote: > hi, > Is it possible to calculate pair wise interaction energy of each residue. > My protein consist of 129 residue. Because if i mention each residue as a > group in mdp file then i will get a huge number of data. Which is very > difficult to handle. > Can anyone please suggest me how i can do this. > Thanking you > Shahee > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to [email protected]. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
