Check Chapter 8 and Appendix D of the manual. You can use g_analyze to generate an autocorrelation function for any data / property that you can feed it, if there isn't something built into a particular script.
Catch ya, Dr. Dallas Warren Medicinal Chemistry and Drug Action Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 [email protected] +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. From: [email protected] [mailto:[email protected]] On Behalf Of intra\sa175950 Sent: Friday, 18 November 2011 9:39 PM To: [email protected] Subject: [gmx-users] The time correlation functions for the orientation of the C-H Hi GMX users, I am interesting to compute the tcf of C-H bonds for several surfactants in micelles. Is there a tool in GROMACS to do that ? Stephane
-- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
