[gmx-users] settle for other solvents
feenstra at chem.vu.nl
Mon Feb 24 09:14:14 CET 2003
Anton Feenstra wrote:
> David van der Spoel wrote:
> > You define the settle plane to be O-Me-Me and have the S as a dummy.
> > Then you reshuffle the mass of the S over the three atoms until the
> > moment of inertia is the same... Slightly easier, but still not
> > one-to-one mapping I'm afraid...
> What about dummy atoms *with* mass? I think Berk explained to me once
> why and how that is impossible...
I just had a thought: You assign mass to a dummy atom. Coordinates
come from the dummy construction (based on other atoms), and velocity
from the difference with the previous coordinates. Then, mass and
(change in) velocity will give you the intertial forces which you
could re-distribute just as the 'normal' forces are. Does this make
any sense at all, or am I out of my league here?
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "Stay Cool, This is a Robbery" (Pulp Fiction) |
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