On 3/14/19 4:31 PM, Dallas Warren wrote:
https://www.google.com/search?hl=&site=&q=MSM+analysis+%20Frank+Noe
Also relevant: https://www.livecomsjournal.org/article/5965-introduction-to-markov-state-modeling-with-the-pyemma-software-article-v1-0 -Justin
Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. On Fri, 15 Mar 2019 at 06:57, Soham Sarkar <soham9...@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-requ...@gromacs.org.
-- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- 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-requ...@gromacs.org.
