[AMBER] Asking help for some analysis section

From: nicholus bhattacharjee <nicholusbhattacharjee.gmail.com>
Date: Tue, 13 Apr 2010 10:04:03 -0400

Dear community,
                            After my simulation on a protein I want to check
the relaxation time of each residue during simulation. In some of the
literature I have found that it is done by computing *incoherent scattering
functions* (which represents the time Fourier transform of dynamic structure
function obtained in neutron scattering experiments). Is there any way to
calculate this property. Again ptraj give a option of calculating auto and
cross correlation of vectors between two atoms. Can this auto correlation be
used to compute relaxation time of residues in protein during simulation.
Please help me out with this dilemma. Thank you in advance.

Nicholus Bhattacharjee
PhD Scholar
Department of Chemistry
University of Delhi
Delhi-110007 (INDIA)
Phone: 9873098743(M)
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Received on Tue Apr 13 2010 - 07:30:03 PDT
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