What have you tried with g_analyze so far? What was your result? Is it what you expect? If not, why isn't it what you expect?
Trying something out is far faster and you learn more than waiting for a response from others that don't know exactly what you are doing. At a first look, the command you want to run is g_analyze -f data.xvg -ac autocorr.xvg as you have a data file with time (x) and variable (y) data and you want the autocorrelation function of the variable data. Have you tried that command? 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 aiswarya pawar Sent: Tuesday, 27 September 2011 3:11 AM To: Discussion list for GROMACS users Subject: Re: [gmx-users] g_analyze doubt Mark, i read the help but i still didnt understand how do i compute the time series for this data, should i use this data as such for the input? Thanks, On Mon, Sep 26, 2011 at 12:44 PM, Mark Abraham <[email protected]<mailto:[email protected]>> wrote: On 26/09/2011 5:10 PM, aiswarya pawar wrote: HI Mark, i have a .xvg data for the distance of two atoms in each time frame. 0.000000e+00 7.191033e-01 1.000000e+00 7.304224e-01 2.000000e+00 8.983867e-01 3.000000e+00 8.779736e-01 4.000000e+00 8.236583e-01 5.000000e+00 8.298320e-01 6.000000e+00 7.703011e-01 7.000000e+00 8.569826e-01 8.000000e+00 7.428180e-01 9.000000e+00 7.487683e-01 1.000000e+01 8.106729e-01 1.100000e+01 8.702058e-01 1.200000e+01 8.823072e-01 1.300000e+01 8.902194e-01 1.400000e+01 6.122664e-01 1.500000e+01 5.804662e-01 1.600000e+01 6.207849e-01 1.700000e+01 4.852896e-01 1.800000e+01 5.297776e-01 1.900000e+01 5.432515e-01 2.000000e+01 5.888653e-01 2.100000e+01 4.620140e-01 Now i want to find the autocorrelation of the time frame. so i should provide this file as such for input in g_analyze ie x as time and y as distance? or are there any criteria for the g_analyze input. Have you read g_analyze -h and tried it out? Mark -- gmx-users mailing list [email protected]<mailto:[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]<mailto:[email protected]>. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- 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
