Dear Users I am sharing my umbrella sampling results in line with my previous posts and queries.
So, here are my data : This is the Bootstrap profiles plot. I use -nBootstrap = 100 and -bins = 100 bsProf.png <https://docs.google.com/file/d/0B-U8uULVZjfRVnY2QURLeUI2WGc/edit?usp=drive_web> From the xvg file I found the standard deviation to hover around 1.0 kcal/mol bsResult.png <https://docs.google.com/file/d/0B-U8uULVZjfRb0t5N1Joc3hjQVk/edit?usp=drive_web> This is the PMF generated over 43 windows of 0.1 nm spacing. PMF.png <https://docs.google.com/file/d/0B-U8uULVZjfRbDRsLUh5VEdRNlE/edit?usp=drive_web> The histogram distribution looks bad to me. I need to modify window spacing for a proper overlap. HISTOG.png <https://docs.google.com/file/d/0B-U8uULVZjfRRGhnOG5qUGhoOVE/edit?usp=drive_web> From the g_wham paper by Jochen Hub et.al I think the PMF converged from the standpoint of error analysis. What are your opinions ? Thanks & Regards Agnivo Gosai Grad Student, Iowa State University. -- 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.
