[gmx-users] cell output

[T.A.Wassenaar]

You can ofcourse also write your trajectory as a .pdb file 
(with a selection of 1 atom, probably, because I think 
trjconv will complain with empty selections).
Then you can extract the parameters with a small script.

Tsjerk


On Tue, 07 Jun 2005 19:27:09 +0200
  David <spoel at xray.bmc.uu.se> wrote:
> On Tue, 2005-06-07 at 13:07 -0400, Lianqing Zheng wrote:
>> Thanks, David! How about these parameters versus time?
> In that case you can output the box vectors using 
>g_energy and apply a
> bit of math your self. If you supply the C-code I'm 
>willing to put it
> into g_energy.
> 
>> 
>> Lianqing
>> 
>> 
>> On Tue, 7 Jun 2005, David wrote:
>> 
>> >On Tue, 2005-06-07 at 10:27 -0400, Lianqing Zheng 
>>wrote:
>> >> Dear gmx-pals,
>> >> 
>> >> Is there any way to output cell vectors like [a, b, 
>>c, alpha, beta gamma],
>> >> rather than [xx, yx, yy,zx, zy, zz]?
>> >Yes, if you store a file as a pdb file.
>> >> 
>> >> Thanks!
>> >> 
>> >> Lianqing
>> >> 
>> >> 
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>> >David.
>> >________________________________________________________________________
>> >David van der Spoel, PhD, Assoc. 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
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> -- 
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. 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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