[gmx-users] shift cutoffs
bruning at mpghdb.desy.de
Thu Jan 13 11:53:26 CET 2005
using shift cutoffs for vdw/coulombtype with rvdw = 1.0, rcoulomb = 1.2, and
rlist = 1.5, I get the following error message from grompp:
"checking input for internal consistency...
ERROR: rcoulomb must be >= rlist
ERROR: rvdw must be >= rlist"
But in the mdp-options webpage it is noted that rlist should be 0.1 to 0.3
larger than rcoulomb/rvwd when using shift cutoffs.
Do I understand it wrong?
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