[gmx-users] com motion and position restraints may cause artifacts

[Alessandra Villa]

Hi,

On Mon, Jan 13, 2020 at 3:36 PM Christos Deligkaris <deligkaris at gmail.com>
wrote:

> dear all,
>
> I installed gromacs 2020 and I now get the following message during
> equilibration:
>
> NOTE 1 [file nvt.mdp]:
>
>   Removing center of mass motion in the presence of position
> restraints  might cause artifacts
>
> I do not recall seeing this with gromacs 2018. In which cases are
> artifacts created? Is it now recommended to not remove the center of
> mass motion during equilibration?
>
>
It is recommended not to have position restrain and remove of center of
mass at the same moment. That is also the case of the equilibration phase.
That may cause artifact depending on the system and the condition you are
simulating.

Best regards
Alessandra




> Best wishes,
>
> Christos Deligkaris, PhD
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