[gmx-users] Steps for Markov State Modelling

Dallas Warren dallas.warren at monash.edu
Thu Mar 14 21:31:53 CET 2019


Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a

On Fri, 15 Mar 2019 at 06:57, Soham Sarkar <soham9038 at gmail.com> wrote:

> Dear all,
>        I have a protein trajectory in xtc format. I want to do the MSM
> analysis on this trajectory to see how the process is going on and the
> meta-stable states. I have followed the Video series by Frank Noe and team
> on MSM, but it is not clear to me how to start it. I have some questions,
> 1) What are the python packages that I need to install?
> 2) How should I start it?
> 3) What kind of data they have generated?
> Any one with the introductory steps of MSM analysis, any link or hand-on
> tutorial video is highly appreciated.
> - Soham
> --
> 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.

More information about the gromacs.org_gmx-users mailing list