g_gyrate can't deal with clusters
I was helping out a colleague with analyzing simulations of LJ-particle clusters. It seems that g_gyrate can't calculate the r_gyr for such aggregates and that it only operates on molecules. The output was all zeroes in the gyrate.xvg file. We tricked g_gyrate into doing what we wanted by providing a pdb file instead of a tpr, so this behavior can be summoned, but surely this is not the intended workflow. In any case, the documentation claims that g_gyrate "computes the radius of gyration of a group of atoms". This is not correct.
#4 Updated by Erik Lindahl almost 4 years ago
- Tracker changed from Bug to Feature
- Target version changed from 4.6.x to future
Changing to a feature since the current description is correct. If somebody wants to implement radius-of-gyration for arbitrary molecules in the future they are welcome to, but it's not something the core developers will put on the top of their priority list.