[gmx-users] g_analyze doubt

aiswarya pawar aiswarya.pawar at gmail.com
Mon Sep 26 09:10:58 CEST 2011

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.


On Mon, Sep 26, 2011 at 12:38 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> On 26/09/2011 4:51 PM, aiswarya pawar wrote:
>> Hi users,
>> I have data with the time frame and the distances, how will compute the
>> autocorrelation of this. i did g_analyze but still dont understand what
>> should be the y axis data when providing input for g_analyze. please help.
> I don't understand your question. Your first sentence implies you know what
> quantity you want to autocorrelate, and the second implies you don't.
> g_analyze needs a time series in an .xvg file of some data to compute an
> autocorrelation. Usually, an .xvg file written by a GROMACS tool is already
> prepared for such further analysis.
> Mark
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