[gmx-users] Re: rvdw and rcoulomb seem irrelevent in the pull code
klyang at che.wisc.edu
Mon Feb 10 20:06:30 CET 2003
I used the constraint mode (runtype= Constraint). The system I am
studying is a decanol molecule immersed in a box full of water molecules. I
want to constraint the decanol molecule and calculate the constraint force.
I think the water structure surrouding the decanol would be affected by the
cut-off radius and eventually the constraint force will also be affected.
However, I changed the cutoff from 0.1 to 1.0 nm for both rcoulomb and rvdw
and the constraint force remain the same. Please correct me if I am wrong.
> Hi Kun-Lin,
> I'm not sure how this is possible. The pull code has absolutely nothing
> to do with the cutoffs. What mode were you using? Ie. umbrella sampling,
> afm, etc... This seems very puzzling.
> > Hi everyone:
> > I just encoutered something I though very weird. It seemed to =
> > me the cut-off radius for both van der Waals and Coulombic interations =
> > are irrelevent when I used the pull code. In other words, no matter =
> > what values I assigned to rvdw and rcoulomb, the output file (pull.pdo)
> > seemed identical. Only the rlist (cut-off radius for the neighbor =
> > searching) is useful. I'd very appreciate if you have any comments =
> > about this issue. Thank you!
> > Kun-Lin, 2/9
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