[gmx-users] correlation function

Jamie Seyed jamie.seyed at gmail.com
Fri Aug 21 17:14:59 CEST 2009

Hi Mark,
Thanks for the information. Actually in 7.4 I found only g_rotacf and
g_angle also g_sgangle that calculate rotation and angle correlation
function and in appendix D I could not find related topic... I appreciate if
someone gives me more detail to do the job.
I want to calculate <R(0).R(t)> that R is coordinates vector R(x,y,z) for
pure spce water.
Also I have a question related to having a coordinate file. I did a command
trajconv  -f  md.trr  -n f.ndx  -o md.xtc
I am supposing in this case md.xtc contains only x,y,z coordinates. Is that
true?? Many Thanks in Advance/Jamie

On Thu, Aug 20, 2009 at 8:02 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

>  Jamie Seyed wrote:
>> Dear all,
>> Is there any tool in gromacs that can calculate time correlation
>> function <R(0).R(t)> ??? R(x,y,z). Many Thanks in Advance/Jamie
> Yes, various tools can calculate (auto)correlation functions. See manual
> section 7.4 and appendix D.
> Mark
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