[gmx-users] Electrostatic and VdW cut off
magashe at CLEMSON.EDU
Wed May 5 23:33:01 CEST 2004
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?
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