[gmx-users] request for future tools
David van der Spoel
spoel at xray.bmc.uu.se
Thu Dec 29 16:13:55 CET 2005
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:
> 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.
> 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
The best fit will be used, if you select e.g. Pres the first term
starting with Pres will be used.
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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