Dear all,
I better add to my question below that I am using amber 11 and
atom type (for N2O) is defined in prmtop as
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
n1 n1 o
My question is how to change from 14N to 15N in QM/MM simulation.
Kind regards,
Pär
Dr Par Hakansson (B30/room 3047)
NMR group, School of Chemistry
University of Southampton
SO17 1BJ, UK
Office tel.: +44(0)23 80594146
________________________________________
From: Hakansson P. [P.Hakansson.soton.ac.uk]
Sent: 06 September 2012 23:57
To: amber.ambermd.org
Subject: [AMBER] Unable to correctly identify element N1
Dear amber community,
I am looking to explore 15N2O in water (dynamical effects) where 15N2O is treated as QM region.
A 14N2O classical simulation is completed and changing the mass
to 15N is possible in this case. However, when starting up energy minimisation for
15N-mass in a QM/MM simulation I get:
LOADING THE QUANTUM ATOMS AS GROUPS
Mask :1; matches 3 atoms
Unable to correctly identify element N1
are there additional changes needed when introducing isotope in QM/MM simulation?
Kind regards,
Pär Håkansson
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Received on Fri Sep 07 2012 - 09:00:04 PDT
