[gmx-users] rlist has to be larger than rvdw when vdwtype = Shift ?

Kun-Lin Yang klyang at che.wisc.edu
Mon Jan 13 18:14:29 CET 2003

Hello All, 

    In the gromacs manual, page 132  (version 3.1.1), it is said that, "The neighbor search cut-off rlist should be 0.1 to 0.3 nm larger than rvdw (distance for LJ cutoff) to accommodate for the size of charge group.....", which  I think is very reasonable.  However, when I use

vdwtype = Shift

I got an error message:

ERROR: rvdw must >= rlist

How can this be?  I thought rlist should be larger than rvdw.  Same problem happens to rcoulomb and rlist, too.  Thanks in advance if anyone could answer my questions.  I'd very appreciate it. 

BTW, GROMACS is awesome.. I love it!

Kun-Lin, 1/13

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