[gmx-users] rlist has to be larger than rvdw when vdwtype = Shift ?
spoel at xray.bmc.uu.se
Mon Jan 13 19:04:30 CET 2003
On Mon, 2003-01-13 at 18:14, Kun-Lin Yang wrote:
> 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.
this is a known bug. You can disable it by modifying the
src/kernel/readir.c code that checks for this condition. However take
care with the shift functon for Coulomb, it may affect your results if
your force field isn't tuned for this functional form.
> BTW, GROMACS is awesome.. I love it!
> Kun-Lin, 1/13
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 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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