[gmx-users] shift cutoffs

Marc Bruning 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?

Marc Bruning

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