[gmx-users] Dummy atom in OPLS acetonitrile

[Mark Abraham]

Hi,

It's problematic to implement a strictly linear molecule in any other way.
Various posts in the archives of this list touch on details, usually for
modelling nitriles or CO2.

Mark

On Mon, Mar 13, 2017 at 8:53 PM Thompson, Matthew White <
matt.thompson at vanderbilt.edu> wrote:

> According to virtualchemistry.org<http://virtualchemistry.org/>, OPLS
> uses a dummy atom ML in its acetonitrile molecule The oplsaa.ff/ files that
> ship with gromacs don't include a ML atomtype and the original
> parameterization (10.1002/jcc.1092) appears to also not include it.
>
> See http://virtualchemistry.org/molecule.php?filename=acetonitrile.zmat
>
> Does anybody know when this dummy atom was added? I know there are other
> compatible models out there but I am looking for discussion of why it was
> added.
>
> Matt
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