[gmx-users] REMD

Mark Abraham mark.j.abraham at gmail.com
Thu Jun 27 11:09:59 CEST 2013

Wrong way around. Decide what you want to observe and how you will
measure it *before* you do a simulation. Now you have a chance of
doing the right simulation.

On point, check out out chapter 8 of the manual.


On Thu, Jun 27, 2013 at 7:17 AM, Shine A <shine.a at iisertvm.ac.in> wrote:
> Hai Sir,
>             I did an REMD simulation for an intrinsically disordered
> peptide.Then I extracted thousands of conformations(pdb) from trajectory.
> Now I want to compare experimental Chemical Shifts and NOE distance for the
> peptide with all these conformations.How can I do this?
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