[gmx-users] how to generate average structure from trajectory

[Subhomoi Borkotoky]

Hi,
For discarding first 1ns , modify the trajectory with *trjconv* with *-b*
flag. Use the modified trajectory for  cluster analysis with *gmx cluster*
to get an average
structure from a highly populated cluster.


Thanks & Regards,
--------------------------
*Subhomoi Borkotoky, Ph. D.*
Kusuma School of Biological Sciences,
Indian Institute of Technology Delhi,
New Delhi-110016,
India.

Alternate E-mail : subhomoi at yahoo.com

https://scholar.google.co.in/citations?hl=en&pli=1&user=bJz7GokAAAAJ



On Fri, Mar 6, 2020 at 4:31 AM Sadaf Rani <sadafrani6 at gmail.com> wrote:

> Dear Gromacs users
> I want to get the average structure of a 10ns simulation by discarding
> earlier 1ns run. What is the best way to get the average structure?
>
> Thanks in advance.
>
> Sadaf
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