[gmx-users] Electrostatic and VdW cut off
spoel at xray.bmc.uu.se
Thu May 6 08:16:02 CEST 2004
On Wed, 2004-05-05 at 23:32, Madhuri Agashe wrote:
> I tried using coulombtype=Shift for mdrun.
> The manual says that for Shift, the neighbour search cut off 'rlist' should
> be 0.1 to 0.3nm greater than rcoulomb.
> But when we met these conditions, we got the following error:
> ERROR: rcoulomb must be >= rlist
> ERROR: rvdw must be >= rlist
> This contradicts the manual.
> How should we then choose the values for rlist, rcoulomb and rvdw if we want
> to use a switching function that has a gradual rather than step cut off?
this came up last week as well. you need to set rcoul_swicth to
something < rcoulomb (and need v 3.2.1)
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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