[gmx-users] request for future tools

[David van der Spoel]

Jian Zou wrote:
> David wrote:
> 
> 
>>I have now implemented the above. You wil henceforth be able to do:
>>g_energy -f kkk.edr << EOF
>>Pot
>>Kin
>>Tot
>>EOF
>>
>>The best fit will be used, if you select e.g. Pres the first term
>>starting with Pres will be used.
> 
> 
> Hi David, thanks for the improvement of g_energy.
> 
> I wonder if the order of the selections does matter in this new version of 
> g_energy,
> ie. the outputs of
> g_energy -f ener.edr << EOF
> Pot
> Kin
> Tot
> EOF
> and
> g_energy -f ener.edr << EOF
> Tot
> Pot
> Kin
> EOF
> will have the different order of columns.
> 
> I'm asking this because when selecting energy items using a number, 
> selecting "10 11 12 0" and "11 12 10 0" results in the same output.

It would still give the same order. Is that a problem, and if yes why?
It's not impossible to change it of course.

> 
> 
> Regards,
> 
> Jian Zou
> 
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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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