[gmx-users] adding new ion within the oplsaa force field

[Smith, Micholas D.]

If you want the ion to be recognized as an individual residue, you need to stick it in the *.rtp file. 

===================
Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Jose Borreguero <borreguero at gmail.com>
Sent: Friday, June 23, 2017 3:50 PM
To: gromacs
Subject: [gmx-users] adding new ion within the oplsaa force field

Dear Gromacs users,

I'm trying to add a new type of atom as an ion. Looking at already existing
ions, such as sodium (NA), I see there's an entry both in files ions.itp
and aminoacids.rtp. My question is, what is the rationale of declaring ions
both as ions and as residues? Is this always required?

Best,
Jose Borreguero
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