[gmx-users] Energy profiles for 2 separate peptide chains in a simulation box.

Huey Ling Tan huelyn at gmail.com
Fri Nov 2 15:28:29 CET 2007

The reason I want to do this is to compare the energy of both the peptide
chains to find out whether they has reached equilibrium or not (it should be
not much different between them as they are identical peptide chains).
Therefore, I think by comparing the total energy for each of the peptide
chain will do.. is that right?


On 02/11/2007, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> Huey Ling Tan wrote:
> > Hi all,
> >
> >    I am simulating 2 peptide chains in a box. May I know is it possible
> > to calculate energy profile of each of the peptide chains with time
> steps?
> How will you define the energy of a peptide chain, and what will it tell
> you?
> Mark
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Best regards,
Huey Ling
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