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

David van der Spoel spoel at xray.bmc.uu.se
Mon Jan 22 19:25:44 CET 2007

Marc Baaden wrote:
> Hi Robert,
> thanks for the hint.
> Just to make sure I get this right. So I'd use tpbconv with the subselection
> 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.
> Someone correct me if this is not the way to proceed. Thanks,
> Marc
This should work.

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://folding.bmc.uu.se

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