[gmx-users] Using lennard jones and buckingham terms simultaneously
mark.abraham at anu.edu.au
Wed Mar 24 02:25:40 CET 2010
----- Original Message -----
From: Matthew Watkins <matthew.watkins at ucl.ac.uk>
Date: Wednesday, March 24, 2010 2:59
Subject: Re: [gmx-users] Using lennard jones and buckingham terms simultaneously
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Hi Gareth,
> as Vitaly suggested tabulated potentials seem to be the only way
> to go, it took me a while to get up to speed on the Gromacs way
> of doing this, so get in touch if you wish.
> The tables for buck potentials need to include the standard 1/r6
> term whilst what would be the 1/r12 term needs to contain exp(-
> Bx.rho), the C6 and C12 coefficients can then be put in a
> standard nonbonded section. You'll need a separated table
> for each pair of interactions that interact with buckingham
> potential. Each pair must be an energy group as well.
> If there is a simpler method I'd love to hear it.
There's probably not a simpler method because it's not a widely-used procedure. It shouldn't be used at all unless you have established that the combination of functional forms is effective...
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