[gmx-users] how to calculate internal energy for energygroups?
bobjohnson1981 at gmail.com
Mon Jan 22 20:30:29 CET 2007
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.
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
> >> > 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
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