[gmx-developers] Hexagonal prism
spoel at xray.bmc.uu.se
Sat Feb 14 09:17:49 CET 2004
On Sat, 2004-02-14 at 00:04, Simon Wang wrote:
> Hi, all:
> I am trying to build a hexagonal prism box via the definition of a triclinic
> box in GROMACS 3.0.5:
> editconf -f conf.gro -o out.gro -bt tric -box 5 5 3 -angles 90 90 120 -c
> Then I genbox the box with SPC waters. After " trjconv -pbc whole -ur
> compact" to convert to the viewable format, I checked the size the triclinic
> box. However, the edge of the hexagonal prism is not 5 as I defined at the
> begining. I was wondering if it is a unresolved bug.
maybe. upgrade to 3.2, here I get a box of:
5.00000 4.33013 3.00000 0.00000 0.00000 -2.50000 0.00000
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 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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