[gmx-users] FudgeLJ

[Berk Hess]

No, you can not use pair parameter generation at all with Buckingham,
since 1-4 interactions are always LJ and you can not convert Buckingham
to LJ parameters. Unfortunately Gromacs 4.0 does not check for gen-pairs=yes,
Gromacs 4.1 will give a fatal error when you turn it on.

Dispersion correction works for Buckingham.

Berk

To: gmx-users at gromacs.org
From: apaluch at nd.edu
Date: Mon, 3 Aug 2009 20:22:52 -0400
Subject: [gmx-users] FudgeLJ


To whom this may concern,
Is it possible to use FudgeLJ to scale 1-4 interactions when using a Buckingham Potential?  Also, are long range corrections implemented for the Buckingham Potential?
Thank you,
Andrew
 

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