[AMBER] negative dihedral energy with ff14ipq

From: Thomas Evangelidis <tevang3.gmail.com>
Date: Sun, 27 Apr 2014 22:42:50 +0300

Dear AMBER list,

I set up a simulation of a protein in TIP4P-Ew water using the new
AMBER14ipq ff. I ran a few nanosecods to compute the accelerated MD
parameters and noticed that the dihedral energy is always negative. I get
the same results using both AMBER 12 pmemd CPU version and NAMD 2.10. This
is the first time I encounter this with an AMBER ff and I wonder if it is
normal. If yes, then I guess the empirical rules for selecting the dihedral
boost in aMD are invalid.

thanks,
Thomas

-- 
======================================================================
Thomas Evangelidis
PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
Panepistimioupoli-Zografou
157 71 Athens
GREECE
email: tevang.pharm.uoa.gr
          tevang3.gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Sun Apr 27 2014 - 13:00:02 PDT