[gmx-users] request for future tools
dmobley at gmail.com
Thu Dec 29 16:38:35 CET 2005
Thanks, this sounds like a great fix. I appreciate the response; this
will make it a lot easier to use. I can't count how many times I've
forgotten that I've done something differently and had my script dump
the wrong energies...
On 12/29/05, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> 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
> 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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