Re: [AMBER] calculation of spectral density

From: Hector A. Baldoni <hbaldoni.unsl.edu.ar>
Date: Sat, 7 Jan 2012 20:23:01 -0300 (ARGSL-ST)

Hi !,

You could tray to use the attached software. It’s a fortran program to
calculate correlation functions and spectral density functions for
selected atom pairs from AMBER molecular dynamics trajectory files.
Hope this will help you.

Regards,
H.A.B.


> From: Mahendra B Thapa <thapamb.mail.uc.edu>
> Date: Thu, 5 Jan 2012 17:51:35 -0500
>
> Dear all,
> I got the output files after 50 nS molecular dynamics
> simulation of a protein using AMBER 11. Let me help how to process these
> data to get spectral density to get plot of J(0) and residue number.
>
> Thanks,
> Mahendra Thapa
> University of Cincinnati



---------------------------------
 Dr. Hector A. Baldoni
 Area de Quimica General e Inorganica
 Universidad Nacional de San Luis
 Chacabuco 917 (D5700BWS)
 San Luis - Argentina
 hbaldoni at unsl dot edu dot ar
 Tel.:+54-(0)2652-423789 ext. 157
----------------------------------


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Received on Sat Jan 07 2012 - 15:30:02 PST
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