[gmx-users] last line in .gro file

[Vishal Agarwal]

Dear Justin,

Thanks for replying. The table mentions only a few unit cell type. I am
using a monclinic unit cell. Do you know how these box vectors have been
derived.

thanks
vishal

On Tue, Feb 2, 2010 at 11:26 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> Vishal Agarwal wrote:
>
>> Dear gmx-users,
>>
>> I am new to GROMACS. Can anyone tell me what does the last line in .gro
>> file stands for ?
>>
>> The manual mentions
>> "box[X][X],box[Y][Y],box[Z][Z],
>> box[X][Y],box[X][Z],box[Y][X],box[Y][Z],box[Z][X],box[Z][Y]"
>>
>> Can anyone explain what each of these mean in terms of cell parameters ?
>>
>>
> The last line contains the box vectors.  Specifics in terms of unit cell
> geometry are given in the manual, Table 3.1 and section 3.2.1.
>
> -Justin
>
>  Thanks,
>> vishal
>>
>>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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-- 
Regards

***********************************************
Vishal Agarwal
Research Scholar
University of Massachusetts, Amherst
***********************************************
'Your only obligation in any lifetime is to be true to yourself."
            ---Richard Bach
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