[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,
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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