Matthias,
GROMACS only writes to a file when the amount of data reaches a
certain threshold, prior to that it is just stored in memory. I don't
know what that chunk size is.
It may be the manner in which the analysis script stores the
trajectory data in memory? Hopefully a developer will be
Hi,
I want to calculate dihedral angles for long trajectories at high
sampling rates using gmx angle as follows:
gmx angle -f traj.xtc -n dih_indices.ndx -ov dih.xvg -type dihedral -all
After some time, it completely fills my RAM without having written
anything to the output file. As the
