[gmx-users] Re: Ligand-protein interaction scoring
mbx0009 at yahoo.com
Wed Feb 18 14:26:01 CET 2004
--- Douglas Houston <douglas at davapc1.bioch.dundee.ac.uk> wrote:
> > If you talk about changes somewhere in the range of 0.001 Angstrom
> > smaller this is normal and due to the finite precision/rounding
> > ...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
> an Angstrom.
when i set nsteps=0 then I get occasionaly a difference
of 0.001 [nm] between some coords in conf.gro and confout.gro
no matter what system
... what you got there looks like it was more than a
rounding error ...
> Is there some EM/MD going on here that I haven't
what's in your md.mdp file ?
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