[gmx-developers] committed rigid body code
adh38 at cornell.edu
Fri Apr 15 16:48:10 CEST 2011
I modified the code to allow a freeze group to be treated as rigid body in
some dimension by setting "freezedim = R" in the .mdp file. I checked out
the "4-5-release-patches" branch and recommitted with the modified files.
How do I see my changes in the repository?
Also, I am not sure I did it quite right. I calculated the mass of the
group on each thread by summing the first *mdatoms->homenr* elements of
*mdatoms->massT*. But I see in the pull code that the home atoms are found
in a more complicated manner, using *dd->ga2la*. Is there a reason I should
use the latter method? Thanks a lot,
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-developers