[gmx-users] Turning off electrostatic between molecules

[Smith, Micholas D.]

One idea, you could set the charges to zero and then build a tabulated potential to selectively mimic the electrostatic interactions between the gases and the crystal lattice. I am not sure I would call that particularly realistic, but it would be one way to selectively "turn-off" the electrostatics between different pairs.


-Micholas


===================
Micholas Dean Smith, PhD. MRSC
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 Tam, Benjamin <benjamin.tam.14 at ucl.ac.uk>
Sent: Monday, August 12, 2019 7:38:51 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se <gromacs.org_gmx-users at maillist.sys.kth.se>
Subject: [EXTERNAL] [gmx-users] Turning off electrostatic between molecules

Dear All,

I am thinking of a way to simulate a porous system where the gases are very diluted. I would like to add more molecules into the system in order to increase the statistic but would like to turn off molecules - molecules electrostatic interaction. I understand there are ways to turn off the Lennard Jones through [Non-bonded param] but how do you do it with charges? I still would like the gas molecules to interact with the surrounding crystal structure. Thank you very much.

Best regards,

Ben
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