[gmx-users] remd

Mark Abraham mark.j.abraham at gmail.com
Tue Jul 2 21:26:53 CEST 2013

Justin answered this question about average structures earlier today.
Please read his answer.


On Tue, Jul 2, 2013 at 8:37 PM, Shine A <shine.a at iisertvm.ac.in> wrote:
> 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?
> --
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