[gmx-users] triclinic box

[David van der Spoel]

On Thu, 21 Mar 2002, T. Zaraiskaya wrote:

>
>1)i am using editconf to generate .gro from .pdb for crystal simulation;
>the crystal is triclinic.
>doing:
>% editconf -f <in.pdb> -o <out.gro> -bf tric -box a b c -angles bc ac ab
>
>the last line of out.gro looks like:
>   1.12020 0.92620 6.259008 0.00000 0.00000 0.00000 0.00000 -0.99134 0.00000
>
>what are these 9 values in this case? (angles, unit cell vectors..) why nine?
unitcell vectors, but the simplest possible representation of your cell.


>
>2)can genbox generate a triclinic box of solvent?
yes, just give it a triclinic box and fill it.

-- 
Groeten, David.
________________________________________________________________________
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://zorn.bmc.uu.se/~spoel
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