HSE and gromacs

From: patrick wintrode (pat_wde2_at_yahoo.com)
Date: Sun Feb 10 2008 - 10:41:01 CST


I've noticed that when I calculate RMSFs for my trajectory using gromacs, it treats all of the histidines as non-protein elements, presumably because they are labeled HSE rather than HIS.

Do I need to alias my entire trajectory back to HIS? If so, can someone suggest the easiest way to do this?


Patrick L. Wintrode
Department of Physiology & Biophysics
Case Western Reserve University
Cleveland, OH 44106

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