VMD-L Mailing List

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Wed Feb 07 2018 - 08:51:27 CST

Please keep the mailing list in CC.

There are *many* programs or scripts (e.g. in Python using NumPy) online
contributed by people on MD software-related forums, their own personal
pages or on GitHub.

Just search for the relevant terms, and you'll find what you are looking
for (I just checked).

Giacomo

On Wed, Feb 7, 2018 at 4:12 AM, <sperez14_at_us.es> wrote:

> Hello,
>
> Thank you Axel and Giancomo. My apologies I did not read carefully enough
> the documentation. Does anybody know a script or pluggin that calculates
> the autocorrelation functions or velocity autocorrelation functions? I have
> not found any in the mailing list, libraries or the internet.
>
> Thanks again,
>
> Sergio
>
>
>
>
>
>
> El 06/02/2018 20:10, Giacomo Fiorin escribió:
>
> From the doc page:
> http://www.ks.uiuc.edu/Research/vmd/plugins/signalproc/
>
> *This plugin is the heart of the IRSpecGUI
> <http://www.ks.uiuc.edu/Research/vmd/plugins/irspecgui/> tool. It allows to
> compute spectral densities from trajectories using time series data. By
> computing the Fourier transformed auto-correlated data directly.*
>
> On Tue, Feb 6, 2018 at 1:13 PM, <sperez14_at_us.es> wrote:
>
>> Dear vmd comunity,
>>
>> I imagine specden internally computes the autocorrelation function in
>> order to compute the spectrum. Is it possible to obtain the autocorrelation
>> function out of it and not the power spectrum?
>>
>> Thank you very much for your help,
>>
>> Sergio Pérez-Conesa
>>
>
>
>
> --
> Giacomo Fiorin
> Associate Professor of Research, Temple University, Philadelphia, PA
> Contractor, National Institutes of Health, Bethesda, MD
> http://goo.gl/Q3TBQU
> https://github.com/giacomofiorin
>
> 

-- 
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQU
https://github.com/giacomofiorin