[gmx-users] remd

Shine A shine.a at iisertvm.ac.in
Tue Jul 2 20:37:36 CEST 2013


     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?

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