[gmx-users] how to calculate internal energy for energygroups?

[Robert Johnson]

Hi Marc,
Yes, I get the same Segfault. The way I have calculated bonded energy
terms for subsets is to just copy the topology file and then comment
out the unwanted terms.
Bob


On 1/22/07, Marc Baaden <baaden at smplinux.de> wrote:
>
> >>> David van der Spoel said:
>  >> > Just to make sure I get this right. So I'd use tpbconv with the subselect
>      ion
>  >> > I'm interested in to make a new tpr file, and I also probably trjcat the
>  >> > trajectory that I want to analyze to write out the trajectory of the
>  >> > subselection. Then I do an mdrun -rerun with this tpr and xtc file and
>  >> > should be able to use g_energy to extract bond, angle and dihedral terms
>  >> > for my subselection.[..]
>  >> This should work.
>
> It does up to mdrun -rerun, which yields a segmentation fault :(
> Marc
>
> --
>  Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
>  mailto:baaden at smplinux.de      -      http://www.baaden.ibpc.fr
>  FAX: +33 15841 5026  -  Tel: +33 15841 5176  ou  +33 609 843217
>
>
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