[gmx-users] Re: [gmx-developers] Hexagonal prism

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 18 11:27:01 CET 2004

On Tue, 17 Feb 2004, Simon Wang wrote:

>Hi, David:
>I've installed GROMACS 3.2.0 and tried the new version of trjconv. 
>Unfortunately I still could not get the right size of hexagonal prism. I 
>tried the following things:
>trjconv -pbc whole -ur compact
>trjconv -pbc com -ur compact
>However, there is no option like "compact" for -pbc. If this is a bug, do 
>you ever have plan to fix it in the near future?

it's not necessary.

trjconv -pbc inbox -ur compact does what you want.

please put further questions to the mailing list only.

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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