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

Douglas Houston douglas at davapc1.bioch.dundee.ac.uk
Wed Feb 18 12:14:00 CET 2004


> 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



More information about the gromacs.org_gmx-users mailing list