[gmx-users] request for future tools

[David van der Spoel]

David van der Spoel wrote:
> Mark Abraham wrote:
> 
>> David Mobley wrote:
>>
>>> Dear all, (especially developers),
>>>
>>> I just wanted to put in a request for future development of g_energy 
>>> and similar tools:
> 
> 
> Guys,
> 
> I have long been struggling with the same problem but was too lazy to 
> fix it. In my eyes the easiest solution would be to enter a string, e.g.
> potential
> or
> temperature
> and have g_energy looking for the energy that best matches it. This is 
> not complicated, and there really is no excuse for me not implementing 
> it. It could also be a command line option, e.g. g_energy -term 
> "potential kinetic total"
> The only drawback is that the terms should not have spaces in the name 
> like Coulomb (SR) and Coulomb (LR), but even that can be fixed.
> I'll try to do it before 3.3.1
> 

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.

-- 
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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