Sir,
I trying to calculate ground state conformational ensemble of a
peptide by comparing experimental chemical shift and predicted chemical
shifts.For that I did REMD simulation at 8 temperatures.Then using
g_cluster clustered.Here is it reasonable to compare the chemical shift of
average structure from a cluster to experimental chemical shift? But here
the problem is atoms in the average structure look like overlapped to
neighbor.why this?
--
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
