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

Marc Baaden baaden at smplinux.de
Mon Jan 22 19:40:04 CET 2007

>>> David van der Spoel said:
 >> > Just to make sure I get this right. So I'd use tpbconv with the subselect
 >> > 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 :(

 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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