[gmx-users] Cut off (1.2 -1.5 nm) with OPLS forcefield

[Alessandra Villa]

Hi,
A general criteria is to apply the short and long range interaction setting
used in the parametization procedure.
Each force field has its own parameterization strategy. Among other that
guarantees  parameters consistency and results reproducibility.
Another story is if you are performing your own parameterization (of your
own force field).
Best regards
Alessandra

On Mon, Jan 13, 2020 at 8:42 AM Pragati Sharma <pragati2325 at gmail.com>
wrote:

> Hello all,
>
> I am simulating a polymeric system using OPLS-AA forcefield.
> I can see a considerable change in density while changing the cut off from
> 1.2 to 1.5 nm
>
> cut off              Density                          Experimental density
> 1.2                    895 kg/m3                        910-920 kg/m3
> 1.5                    910 kg/m3
>
>
> Should I change my cut off to 1.5 as it is giving me more accurate density,
> OR I can't do it because OPLS-AA is parameterized with cut-off 1.0 nm.
>
> Thanks
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