How about trying "idecomp > 0" with mdin
= 7?
"idecomp" is a flag for writing down
system energy
per residue, and "mdin = 7" is that for
read your
simulated MD trajectory to calculate
system energy.
kurisaki
-----Original Message-----
From: "André C. Stiel"
[mailto:andre.stiel.tuebingen.mpg.de]
Sent: Saturday, September 29, 2012 5:10
PM
To: amber.ambermd.org
Subject: [AMBER] single residue energy
contribution
Is it possible to extract single residue
energies from a MD run. When searching
the maillist
and the web, I mostly get posts on
MMPBSA and the usage with single residue
energy contribution
to ligand binding and such. What I want
is a sort of single residue energy in a
normal MD simulation without
ligand and such. To put it very
simplified: I want to know how
energetically happy some residues are in
the course of
the simulation. That is, break down the
total energies to single residues (for
the energy terms where this is
possible).
Thanks a lot!
________________________________________
_______
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinf
o/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Sep 29 2012 - 03:00:03 PDT
