[gmx-users] remd

[Shine A]

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?