[gmx-users] Re: autocorrelation function using g_analyze

Justin A. Lemkul jalemkul at vt.edu
Sun Sep 20 19:06:58 CEST 2009

Sung Hyun Park wrote:
>> They're described in the manual in one of the appendices.
>> Mark
> Dear Mark,
> Thank you so much for your reply.
> I just checked the manual again and looked through the appendices,
> but could not find the exact formula used by gromacs to calculate the
> autocorrelation function in g_analyze.
> I'm sorry to bother you again but could you tell me more specifically
> where to look in the appendices?
> I also checked the special topics chapter in the manual but it is
> still not clear to me which equation is being used by gromacs.

I would suggest section 8.5 "Correlation functions" to get the overview of these 
calculations, and any special forms that might be used be certain programs.


> Thanks in advance for your help!
> Regards,
> Sung
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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