[gmx-users] how to find energy barrier between two cluster centroids?

[Dd H]

I think the Free Energy Landscape (FEL) is what you are looking for.

Dading Huang

On 8 November 2016 at 13:42, Seera Suryanarayana <palusoori at gmail.com>
wrote:

> Dear gromacs users,
>
> I have done 100ns simulation for a peptide with 50 residues length and
> I generated clusters. Now I would like to calculate the energy
> difference between two cluster centroids. I have gone through some
> tutorials and I could not find how to find free energy difference.
> Kindly tell me how to find the free energy difference between two
> centroids.
>
> Thanks in advance
> Surya
> Graduate student
> India.
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>