[AMBER] processing trajectories subjected to GIST analysis

From: Alfredo Quevedo <alfredoq.fcq.unc.edu.ar>
Date: Wed, 24 Apr 2019 03:19:47 -0300

Good morning,

I am trying to apply a GIST analysis to an explicit solvent trajectory
containing a protein. My question is wheter an autoimage action is
required to reconstruct the solvent box prior to the GIST analysis? If
this is done, the behavior of explicit water molecules respect to their
translation and orientation is lost, am I correct? Also, applying SHAKE
to the obtention of these trajectories is not correct?

Thanks in advance for the info,

best regards

Alfredo Quevedo

Prof. Dr. Mario Alfredo Quevedo.-
Laboratorio de Química Medicinal.-
Dpto. de Ciencias Farmacéuticas -
Fac. de Ciencias Químicas-
Universidad Nacional Córdoba.-
5000 Córdoba, Argentina
TE: +54 351 5353865 Int: 53355
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Received on Thu Apr 25 2019 - 10:00:02 PDT
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