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