[gmx-users] Fwd: LJ cut-offs

[Mark Abraham]

Hi,

Please see https://en.m.wikipedia.org/wiki/Lennard-Jones_potential. 6 has a
physical justification. 12 is computationally convenient (as are many other
choices). If it works well, you could use anything, but the hard part is
showing that something works well.

Mark

On Wed, 11 Jan 2017 04:41 Mohsen Ramezanpour <ramezanpour.mohsen at gmail.com>
wrote:

> Dear gromacs users,
>
> Please let me know your opinion on the following question:
> Thanks in advance for your comments
>
>
> ---------- Forwarded message ----------
> From: Mohsen Ramezanpour <ramezanpour.mohsen at gmail.com>
> Date: Thu, Jan 5, 2017 at 5:20 PM
> Subject: LJ cut-offs
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>
>
> Dear Gromacs users,
>
> Every force field has been parametrized with a specific LJ cut-off which
> must be the same for simulations using that force field.
> However, I was wondering if there is any reason why people usually take
> even numbers (e.g. 8-10, 8-12, 10-12 all with a difference of 2) for LJ
> cut-offs in force field development?
> Is there any rule that prohibit the use of 9-10, 9-11, or 11-12 for LJ
> cut-off?
>
> Thanks
>
> Cheers
> Mohsen
>
>
>
>
>
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