GROMACS version: 2024.3
GROMACS modification: No
Hello all.
I am attempting to replace gmx saxs-legacy with the new gmx scattering but without much success. The calculation seems to hang forever, no progress or anything. I’ve left it run overnight with only a few frames to process but even then, no dice. gmx saxs-legacy runs the same system, same number of frames in a few minutes to an hour. Below is the command I used. Any feedback into either how I’m setting this up wrong or how to improve performance is greatly appreciated.
gmx scattering -f md.trr -s md.tpr -o MD_SAXS -b 39200 -endq 60 -qspacing 0.6 -scattering-type saxs
Trying to replicate:
gmx saxs-legacy -f md.trr -s md.tpr -b 39200 -sq MD_SAXS_LEGACY
Again thanks for the help!