[gmx-users] Re: Ligand-protein interaction scoring

[Douglas Houston]

Hi,

> If you talk about changes somewhere in the range of 0.001 Angstrom or
> smaller this is normal and due to the finite precision/rounding errors
> ...should not worry you.

An example from the mdrun input .gro file:
    1THR    OG1    7   2.906   6.619  11.326

An example from the mdrun output .gro file:
    1THR    OG1    7   2.898   6.621  11.325

The largest coordinate shift here is 0.008 of a nm, rather than 0.001 of
an Angstrom. Is there some EM/MD going on here that I haven't switched
off?

Thanks,

Doug